Natural Product: NPC326349

Natural Product ID:  NPC326349
Common Name:   Oxytocin
IUPAC Name:   (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Synonyms:   Orasthin; Oxytocin; Pitocin; Syntocinon; Syntometrine
Molecular Formula:   C43H66N12O12S2
Standard InCHIKey:  XNOPRXBHLZRZKH-DSZYJQQASA-N
Standard InCHI:  InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
Canonical SMILES:  CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N)CSSC[C@H](N=C([C@@H](N=C([C@@H](N=C1O)CCC(=N)O)O)CC(=N)O)O)C(=O)N1CCC[C@H]1C(=N[C@H](C(=NCC(=N)O)O)CC(C)C)O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[1422942]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[9861478]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 450 IU mg-1 1578481
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 IU mg-1 1578481
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 450 IU mg-1 1578481
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 520 U mg-1 6685771
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 486 U mg-1 6685771
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 474 U mg-1 6685771
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.3 U mg-1 6685771
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4 U mg-1 6685771
NPT2 Others Unspecified Ratio = 130 6685771
NPT2 Others Unspecified Ratio = 120 6685771
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Ki = 0.89 nM 2167976
NPT6145 Individual Protein Vasopressin V2 receptor Rattus norvegicus Ki = 61 nM 2167976
NPT6145 Individual Protein Vasopressin V2 receptor Rattus norvegicus Ki = 88 nM 2167976
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Kd = 6.7 nM 10201826
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 450 IU mg-1 10780900
NPT29 Organism Rattus norvegicus Rattus norvegicus EC50 = 0.6 nM 10780900
NPT29 Organism Rattus norvegicus Rattus norvegicus EC50 = 0.5 nM 10780900
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 5 mg/kg 10780900
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.2 umol/kg 10780900
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 510 IU mg-1 9083475
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 450 IU mg-1 9083475
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 5 IU mg-1 9083475
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Ki = 1.7 nM 9083475
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Kd = 6.7 nM 7507528
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.546 ug 7359537
NPT673 Organism Gallus gallus Gallus gallus Activity = 0.507 ug 7359537
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.7 ug 7359537
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 ug 7359537
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 0.8 nM 12036367
NPT303 Individual Protein Vasopressin V1a receptor Homo sapiens Ki = 120 nM 12036367
NPT1647 Individual Protein Vasopressin V2 receptor Homo sapiens Ki = 3500 nM 12036367
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.52 ug 6187921
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.486 ug 6187921
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.474 ug 6187921
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.3 ug 6187921
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.004 ug 6187921
NPT2 Others Unspecified Ratio = 120 6187921
NPT2 Others Unspecified Ratio = 130 6187921
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 3.1 IU/mg 17316912
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 546 IU/mg 17316912
NPT5015 Individual Protein Oxytocin receptor Homo sapiens IC50 = 2.7 nM 17316912
NPT6146 Tissue Myometrium Rattus norvegicus EC50 = 1.7 nM 18296049
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 6.8 nM 19095447
NPT303 Individual Protein Vasopressin V1a receptor Homo sapiens Ki = 34.9 nM 19095447
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 0.79 nM 21117646
NPT5015 Individual Protein Oxytocin receptor Homo sapiens EC50 = 15 nM 21117646
NPT4625 Individual Protein Vasopressin V1b receptor Homo sapiens EC50 = 24.5 nM 21428295
NPT5015 Individual Protein Oxytocin receptor Homo sapiens EC50 = 10.8 nM 21428295
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 281.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Activity = 520 U/mg 833810
NPT2 Others Unspecified Activity = 486 U/mg 833810
NPT2 Others Unspecified Activity = 533 U/mg 833810
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4 U/mg 833810
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.3 U/mg 833810
NPT29 Organism Rattus norvegicus Rattus norvegicus Ratio = 130 833810
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus Activity = 543 U/mg 833810
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 546 U/mg 423185
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 540 U/mg 619141
NPT673 Organism Gallus gallus Gallus gallus Activity = 500 U/mg 619141
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3 U/mg 619141
NPT2 Others Unspecified Activity = 546 U/mg 850233
NPT673 Organism Gallus gallus Gallus gallus Activity = 507 U/mg 850233
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.7 U/mg 850233
NPT2 Others Unspecified Ratio = 200 850233
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 U/mg 850233
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.3 U/mg 943546
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4 U/mg 943546
NPT2 Others Unspecified Ratio = 121 943546
NPT2 Others Unspecified Ratio = 130 943546
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Ratio > 7 943546
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 546 U/mg 1249804
NPT2 Others Unspecified Activity = 507 U/mg 1249804
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 3.1 U/mg 1249804
NPT2 Others Unspecified Activity = 546 U/mg 850234
NPT673 Organism Gallus gallus Gallus gallus Activity = 507 U/mg 850234
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.7 U/mg 850234
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 U/mg 850234
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 546 USP-U/mg 985884
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus Activity = 440 USP-U/mg 985884
NPT673 Organism Gallus gallus Gallus gallus Activity = 507 USP-U/mg 985884
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.7 USP-U/mg 985884
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 USP-U/mg 985884
NPT2 Others Unspecified Activity = 546 U/mg 1249815
NPT673 Organism Gallus gallus Gallus gallus Activity = 507 U/mg 1249815
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 U/mg 1249815
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.1 U/mg 1249815
NPT6147 Organism Anura Anura Activity = 2.3 10'-9M 1249815
NPT2 Others Unspecified Activity = 520 U/mg 926116
NPT2 Others Unspecified Activity = 486 U/mg 926116
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 474 U/mg 926116
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4 U/mg 926116
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.3 U/mg 926116
NPT2 Others Unspecified Ratio = 130 926116
NPT2 Others Unspecified Ratio = 121 926116
NPT2 Others Unspecified Activity = 546 U/mg 940106
NPT673 Organism Gallus gallus Gallus gallus Activity = 507 U/mg 940106
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 U/mg 940106
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 520 U/mg 943546
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 486 U/mg 943546
NPT4191 Individual Protein Oxytocin receptor Rattus norvegicus Activity = 533 U/mg 943546
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus Activity = 474 U/mg 943546
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.3 U/mg 722751
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4 U/mg 722751
NPT1647 Individual Protein Vasopressin V2 receptor Homo sapiens EC50 = 7.3 nM 24874785
NPT5015 Individual Protein Oxytocin receptor Homo sapiens EC50 = 2.3 nM 24874785
NPT303 Individual Protein Vasopressin V1a receptor Homo sapiens EC50 = 10 nM 24874785
NPT4625 Individual Protein Vasopressin V1b receptor Homo sapiens EC50 = 240 nM 24874785
NPT2 Others Unspecified Ratio EC50 = 3 24874785
NPT2 Others Unspecified Ratio EC50 = 4 24874785
NPT2 Others Unspecified Ratio EC50 = 100 24874785
NPT303 Individual Protein Vasopressin V1a receptor Homo sapiens IC50 > 10000 nM 24874785
NPT1647 Individual Protein Vasopressin V2 receptor Homo sapiens Ki = 1544 nM 25642985
NPT4625 Individual Protein Vasopressin V1b receptor Homo sapiens Ki = 1782 nM 25642985
NPT303 Individual Protein Vasopressin V1a receptor Homo sapiens Ki = 120 nM 25642985
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 0.79 nM 25642985
NPT5015 Individual Protein Oxytocin receptor Homo sapiens EC50 = 5 nM 25642985
NPT5015 Individual Protein Oxytocin receptor Homo sapiens EC50 = 8 nM 25642985
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 9.53 nM 25642985
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 6.6 nM 25642985
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 0.8 nM 26741855
NPT5015 Individual Protein Oxytocin receptor Homo sapiens EC50 = 3 nM 26741855
NPT5015 Individual Protein Oxytocin receptor Homo sapiens EC50 = 0.04 nM 27297999
NPT5015 Individual Protein Oxytocin receptor Homo sapiens Ki = 0.44 nM 27297999

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC326349 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC323336
0.894 High Similarity NPC244509
0.8933 High Similarity NPC56685
0.879 High Similarity NPC328649
0.8766 High Similarity NPC244336
0.8726 High Similarity NPC61004
0.8712 High Similarity NPC477637
0.8639 High Similarity NPC476989
0.8553 High Similarity NPC473491
0.8535 High Similarity NPC241794
0.8477 Intermediate Similarity NPC16188
0.8442 Intermediate Similarity NPC5194
0.8442 Intermediate Similarity NPC261934
0.8442 Intermediate Similarity NPC202198
0.8372 Intermediate Similarity NPC477638
0.8372 Intermediate Similarity NPC477632
0.8353 Intermediate Similarity NPC477636
0.8323 Intermediate Similarity NPC262166
0.8293 Intermediate Similarity NPC471165
0.8282 Intermediate Similarity NPC328494
0.8272 Intermediate Similarity NPC129486
0.8256 Intermediate Similarity NPC477631
0.8221 Intermediate Similarity NPC475123
0.8221 Intermediate Similarity NPC475204
0.8141 Intermediate Similarity NPC233702
0.8121 Intermediate Similarity NPC475532
0.8114 Intermediate Similarity NPC329295
0.8114 Intermediate Similarity NPC477639
0.811 Intermediate Similarity NPC46009
0.8101 Intermediate Similarity NPC476268
0.8072 Intermediate Similarity NPC165285
0.8013 Intermediate Similarity NPC313694
0.8013 Intermediate Similarity NPC242159
0.7988 Intermediate Similarity NPC153554
0.7987 Intermediate Similarity NPC473580
0.7975 Intermediate Similarity NPC63931
0.7905 Intermediate Similarity NPC300315
0.7901 Intermediate Similarity NPC469243
0.7892 Intermediate Similarity NPC198254
0.7892 Intermediate Similarity NPC274198
0.7879 Intermediate Similarity NPC141957
0.7879 Intermediate Similarity NPC302597
0.7857 Intermediate Similarity NPC17698
0.7831 Intermediate Similarity NPC280022
0.7811 Intermediate Similarity NPC50016
0.7798 Intermediate Similarity NPC306804
0.7798 Intermediate Similarity NPC137627
0.7791 Intermediate Similarity NPC475544
0.7784 Intermediate Similarity NPC276506
0.7758 Intermediate Similarity NPC223207
0.7756 Intermediate Similarity NPC266741
0.7751 Intermediate Similarity NPC136797
0.7751 Intermediate Similarity NPC26108
0.7738 Intermediate Similarity NPC89831
0.7733 Intermediate Similarity NPC473404
0.7719 Intermediate Similarity NPC97526
0.7719 Intermediate Similarity NPC119652
0.7711 Intermediate Similarity NPC304074
0.7711 Intermediate Similarity NPC471771
0.7711 Intermediate Similarity NPC290755
0.7708 Intermediate Similarity NPC283760
0.7707 Intermediate Similarity NPC81026
0.7706 Intermediate Similarity NPC196243
0.7692 Intermediate Similarity NPC273755
0.7679 Intermediate Similarity NPC40234
0.7674 Intermediate Similarity NPC475409
0.7674 Intermediate Similarity NPC475564
0.7674 Intermediate Similarity NPC170302
0.7665 Intermediate Similarity NPC294516
0.7665 Intermediate Similarity NPC107938
0.7633 Intermediate Similarity NPC230611
0.7619 Intermediate Similarity NPC315388
0.7616 Intermediate Similarity NPC194671
0.7616 Intermediate Similarity NPC269750
0.7616 Intermediate Similarity NPC45037
0.7605 Intermediate Similarity NPC254700
0.7588 Intermediate Similarity NPC248670
0.7582 Intermediate Similarity NPC141050
0.7566 Intermediate Similarity NPC326966
0.756 Intermediate Similarity NPC209463
0.7558 Intermediate Similarity NPC473546
0.7544 Intermediate Similarity NPC476227
0.7544 Intermediate Similarity NPC473402
0.7544 Intermediate Similarity NPC158277
0.7528 Intermediate Similarity NPC61332
0.7528 Intermediate Similarity NPC240130
0.7528 Intermediate Similarity NPC60516
0.7514 Intermediate Similarity NPC94862
0.7484 Intermediate Similarity NPC64205
0.7472 Intermediate Similarity NPC102959
0.7452 Intermediate Similarity NPC197921
0.7442 Intermediate Similarity NPC155506
0.7442 Intermediate Similarity NPC159767
0.7442 Intermediate Similarity NPC279871
0.744 Intermediate Similarity NPC472923
0.7431 Intermediate Similarity NPC317254
0.7421 Intermediate Similarity NPC322878
0.7416 Intermediate Similarity NPC4910
0.741 Intermediate Similarity NPC319320
0.741 Intermediate Similarity NPC287757
0.7407 Intermediate Similarity NPC475168
0.7407 Intermediate Similarity NPC324081
0.7407 Intermediate Similarity NPC7817
0.7405 Intermediate Similarity NPC91953
0.7405 Intermediate Similarity NPC469360
0.7403 Intermediate Similarity NPC287401
0.7401 Intermediate Similarity NPC299806
0.7383 Intermediate Similarity NPC46427
0.7381 Intermediate Similarity NPC191863
0.7381 Intermediate Similarity NPC289776
0.7381 Intermediate Similarity NPC133470
0.7378 Intermediate Similarity NPC470902
0.7378 Intermediate Similarity NPC39431
0.7365 Intermediate Similarity NPC202521
0.7363 Intermediate Similarity NPC184933
0.7363 Intermediate Similarity NPC59827
0.7355 Intermediate Similarity NPC267237
0.7341 Intermediate Similarity NPC473354
0.7337 Intermediate Similarity NPC477550
0.7337 Intermediate Similarity NPC477552
0.7329 Intermediate Similarity NPC311658
0.7318 Intermediate Similarity NPC96275
0.7318 Intermediate Similarity NPC329731
0.7315 Intermediate Similarity NPC252878
0.7308 Intermediate Similarity NPC302715
0.7301 Intermediate Similarity NPC20755
0.7297 Intermediate Similarity NPC200964
0.7297 Intermediate Similarity NPC476990
0.7278 Intermediate Similarity NPC48202
0.7273 Intermediate Similarity NPC255447
0.7267 Intermediate Similarity NPC6975
0.7267 Intermediate Similarity NPC471568
0.7267 Intermediate Similarity NPC473693
0.7263 Intermediate Similarity NPC478005
0.7258 Intermediate Similarity NPC477551
0.725 Intermediate Similarity NPC326241
0.7243 Intermediate Similarity NPC477527
0.7238 Intermediate Similarity NPC51047
0.7232 Intermediate Similarity NPC476321
0.7226 Intermediate Similarity NPC257390
0.7222 Intermediate Similarity NPC128237
0.7222 Intermediate Similarity NPC83790
0.7216 Intermediate Similarity NPC475421
0.7213 Intermediate Similarity NPC328763
0.7209 Intermediate Similarity NPC186617
0.7208 Intermediate Similarity NPC325651
0.7191 Intermediate Similarity NPC471526
0.717 Intermediate Similarity NPC214988
0.7161 Intermediate Similarity NPC130309
0.7158 Intermediate Similarity NPC246303
0.7152 Intermediate Similarity NPC109580
0.7151 Intermediate Similarity NPC294951
0.7134 Intermediate Similarity NPC2501
0.7111 Intermediate Similarity NPC138083
0.711 Intermediate Similarity NPC66490
0.7108 Intermediate Similarity NPC473341
0.7107 Intermediate Similarity NPC89489
0.7104 Intermediate Similarity NPC477526
0.7104 Intermediate Similarity NPC248822
0.7099 Intermediate Similarity NPC316008
0.7099 Intermediate Similarity NPC313867
0.7099 Intermediate Similarity NPC315266
0.7095 Intermediate Similarity NPC167763
0.7095 Intermediate Similarity NPC470903
0.7095 Intermediate Similarity NPC470112
0.7088 Intermediate Similarity NPC246591
0.7086 Intermediate Similarity NPC27581
0.7081 Intermediate Similarity NPC468984
0.7081 Intermediate Similarity NPC77905
0.7081 Intermediate Similarity NPC80514
0.7079 Intermediate Similarity NPC39822
0.7078 Intermediate Similarity NPC319766
0.7066 Intermediate Similarity NPC476742
0.7059 Intermediate Similarity NPC171372
0.7059 Intermediate Similarity NPC323662
0.7056 Intermediate Similarity NPC471049
0.7056 Intermediate Similarity NPC471050
0.7056 Intermediate Similarity NPC471048
0.7055 Intermediate Similarity NPC314358
0.7052 Intermediate Similarity NPC473502
0.7049 Intermediate Similarity NPC163961
0.7049 Intermediate Similarity NPC473305
0.7047 Intermediate Similarity NPC470546
0.7044 Intermediate Similarity NPC6570
0.7044 Intermediate Similarity NPC471265
0.7044 Intermediate Similarity NPC471264
0.7037 Intermediate Similarity NPC315283
0.7037 Intermediate Similarity NPC314388
0.7037 Intermediate Similarity NPC52748
0.7032 Intermediate Similarity NPC111428
0.7027 Intermediate Similarity NPC470544
0.7024 Intermediate Similarity NPC476741
0.702 Intermediate Similarity NPC71684
0.7014 Intermediate Similarity NPC258056
0.7011 Intermediate Similarity NPC470728
0.7007 Intermediate Similarity NPC118202
0.7006 Intermediate Similarity NPC122590
0.7 Intermediate Similarity NPC469898
0.6995 Remote Similarity NPC469444
0.6994 Remote Similarity NPC471680

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC326349 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8377 Intermediate Similarity NPD7303 Discontinued
0.8375 Intermediate Similarity NPD8303 Discontinued
0.8344 Intermediate Similarity NPD7118 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD4652 Approved
0.8086 Intermediate Similarity NPD2098 Approved
0.7963 Intermediate Similarity NPD2097 Approved
0.7727 Intermediate Similarity NPD6866 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD6867 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD7523 Phase 3
0.7628 Intermediate Similarity NPD7978 Discontinued
0.7619 Intermediate Similarity NPD2888 Approved
0.7619 Intermediate Similarity NPD2017 Approved
0.7619 Intermediate Similarity NPD2889 Approved
0.7619 Intermediate Similarity NPD2890 Approved
0.7562 Intermediate Similarity NPD7892 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD6682 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD7450 Phase 2
0.7386 Intermediate Similarity NPD3136 Phase 2
0.729 Intermediate Similarity NPD5729 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD7617 Discontinued
0.7237 Intermediate Similarity NPD2585 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD1329 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD1330 Phase 2
0.7225 Intermediate Similarity NPD5137 Approved
0.7202 Intermediate Similarity NPD8019 Approved
0.719 Intermediate Similarity NPD7451 Discontinued
0.719 Intermediate Similarity NPD5339 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD8076 Discontinued
0.717 Intermediate Similarity NPD7728 Clinical (unspecified phase)
0.7169 Intermediate Similarity NPD6670 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD8173 Phase 2
0.7152 Intermediate Similarity NPD8172 Phase 2
0.7134 Intermediate Similarity NPD5323 Approved
0.711 Intermediate Similarity NPD7485 Phase 3
0.711 Intermediate Similarity NPD7484 Phase 3
0.7101 Intermediate Similarity NPD7495 Discontinued
0.7097 Intermediate Similarity NPD4125 Approved
0.7081 Intermediate Similarity NPD2087 Approved
0.7081 Intermediate Similarity NPD2088 Approved
0.7059 Intermediate Similarity NPD5367 Discontinued
0.7045 Intermediate Similarity NPD5200 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD5341 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD6089 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD7131 Phase 3
0.7006 Intermediate Similarity NPD5299 Approved
0.6994 Remote Similarity NPD6860 Clinical (unspecified phase)
0.6951 Remote Similarity NPD7066 Clinical (unspecified phase)
0.6947 Remote Similarity NPD6255 Approved
0.6947 Remote Similarity NPD6256 Approved
0.6947 Remote Similarity NPD6254 Approved
0.6946 Remote Similarity NPD7613 Discontinued
0.6946 Remote Similarity NPD6078 Clinical (unspecified phase)
0.6943 Remote Similarity NPD6919 Clinical (unspecified phase)
0.6928 Remote Similarity NPD2561 Approved
0.6928 Remote Similarity NPD2562 Approved
0.6927 Remote Similarity NPD7695 Clinical (unspecified phase)
0.6918 Remote Similarity NPD4791 Clinical (unspecified phase)
0.6895 Remote Similarity NPD6253 Approved
0.6894 Remote Similarity NPD6901 Phase 3
0.6886 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6879 Remote Similarity NPD7979 Clinical (unspecified phase)
0.6871 Remote Similarity NPD2022 Approved
0.6871 Remote Similarity NPD6809 Clinical (unspecified phase)
0.6867 Remote Similarity NPD856 Approved
0.6867 Remote Similarity NPD16 Approved
0.6867 Remote Similarity NPD318 Approved
0.6867 Remote Similarity NPD317 Approved
0.6839 Remote Similarity NPD3125 Approved
0.6835 Remote Similarity NPD2048 Approved
0.6835 Remote Similarity NPD2044 Approved
0.6835 Remote Similarity NPD2050 Clinical (unspecified phase)
0.6835 Remote Similarity NPD2047 Approved
0.6835 Remote Similarity NPD2043 Approved
0.6835 Remote Similarity NPD2049 Clinical (unspecified phase)
0.6835 Remote Similarity NPD21 Approved
0.6835 Remote Similarity NPD2051 Approved
0.6835 Remote Similarity NPD2046 Approved
0.6835 Remote Similarity NPD2045 Approved
0.6832 Remote Similarity NPD2568 Approved
0.6826 Remote Similarity NPD2016 Approved
0.6826 Remote Similarity NPD2014 Approved
0.6826 Remote Similarity NPD2013 Approved
0.6818 Remote Similarity NPD6189 Approved
0.6818 Remote Similarity NPD6188 Approved
0.6813 Remote Similarity NPD6346 Approved
0.6792 Remote Similarity NPD601 Approved
0.6792 Remote Similarity NPD597 Approved
0.6792 Remote Similarity NPD598 Approved
0.679 Remote Similarity NPD3555 Approved
0.679 Remote Similarity NPD3553 Approved
0.679 Remote Similarity NPD3554 Approved
0.679 Remote Similarity NPD3552 Approved
0.679 Remote Similarity NPD4126 Approved
0.678 Remote Similarity NPD2517 Approved
0.678 Remote Similarity NPD7608 Discontinued
0.677 Remote Similarity NPD7113 Clinical (unspecified phase)
0.6768 Remote Similarity NPD6187 Approved
0.6763 Remote Similarity NPD5772 Approved
0.6763 Remote Similarity NPD5773 Approved
0.6761 Remote Similarity NPD7133 Discontinued
0.6751 Remote Similarity NPD2853 Approved
0.675 Remote Similarity NPD1136 Approved
0.675 Remote Similarity NPD1132 Approved
0.675 Remote Similarity NPD1130 Approved
0.6747 Remote Similarity NPD6676 Phase 2
0.6746 Remote Similarity NPD5229 Approved
0.6746 Remote Similarity NPD6390 Discontinued
0.6746 Remote Similarity NPD5230 Approved
0.6743 Remote Similarity NPD8031 Discontinued
0.6728 Remote Similarity NPD5314 Approved
0.6728 Remote Similarity NPD4782 Clinical (unspecified phase)
0.6727 Remote Similarity NPD6681 Discovery
0.6724 Remote Similarity NPD7494 Clinical (unspecified phase)
0.6723 Remote Similarity NPD2516 Approved
0.6711 Remote Similarity NPD316 Approved
0.671 Remote Similarity NPD3071 Approved
0.671 Remote Similarity NPD3073 Approved
0.671 Remote Similarity NPD3072 Approved
0.6708 Remote Similarity NPD8416 Discontinued
0.6689 Remote Similarity NPD9568 Approved
0.6688 Remote Similarity NPD3053 Approved
0.6688 Remote Similarity NPD3055 Approved
0.6667 Remote Similarity NPD8643 Discontinued
0.6667 Remote Similarity NPD9608 Approved
0.6667 Remote Similarity NPD8290 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4646 Approved
0.6667 Remote Similarity NPD9610 Approved
0.6667 Remote Similarity NPD4659 Approved
0.6667 Remote Similarity NPD4648 Approved
0.6667 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4647 Approved
0.6648 Remote Similarity NPD5485 Approved
0.6648 Remote Similarity NPD5484 Approved
0.6646 Remote Similarity NPD3608 Clinical (unspecified phase)
0.6646 Remote Similarity NPD602 Approved
0.6646 Remote Similarity NPD5745 Approved
0.6646 Remote Similarity NPD599 Approved
0.6645 Remote Similarity NPD9615 Approved
0.6645 Remote Similarity NPD4762 Approved
0.6645 Remote Similarity NPD9616 Approved
0.6645 Remote Similarity NPD9613 Approved
0.6645 Remote Similarity NPD4761 Approved
0.6627 Remote Similarity NPD5613 Approved
0.6627 Remote Similarity NPD5614 Approved
0.6627 Remote Similarity NPD3987 Approved
0.6627 Remote Similarity NPD4256 Phase 2
0.6627 Remote Similarity NPD3988 Approved
0.6627 Remote Similarity NPD4257 Approved
0.6625 Remote Similarity NPD4497 Clinical (unspecified phase)
0.6624 Remote Similarity NPD5310 Approved
0.6624 Remote Similarity NPD5311 Approved
0.6611 Remote Similarity NPD8126 Clinical (unspecified phase)
0.6611 Remote Similarity NPD8124 Phase 3
0.6609 Remote Similarity NPD5356 Approved
0.6609 Remote Similarity NPD5355 Approved
0.6605 Remote Similarity NPD3059 Approved
0.6605 Remote Similarity NPD3062 Approved
0.6605 Remote Similarity NPD3061 Approved
0.6601 Remote Similarity NPD5303 Approved
0.6601 Remote Similarity NPD5304 Approved
0.66 Remote Similarity NPD2229 Approved
0.66 Remote Similarity NPD2234 Approved
0.66 Remote Similarity NPD2228 Approved
0.659 Remote Similarity NPD2891 Approved
0.6588 Remote Similarity NPD2874 Phase 2
0.6587 Remote Similarity NPD5264 Approved
0.6587 Remote Similarity NPD5265 Approved
0.6582 Remote Similarity NPD1129 Approved
0.6582 Remote Similarity NPD1135 Approved
0.6582 Remote Similarity NPD4103 Phase 2
0.6582 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6582 Remote Similarity NPD1134 Approved
0.6582 Remote Similarity NPD1133 Approved
0.6582 Remote Similarity NPD1131 Approved
0.6571 Remote Similarity NPD4557 Approved
0.6562 Remote Similarity NPD5263 Approved
0.6562 Remote Similarity NPD4676 Approved
0.6545 Remote Similarity NPD3480 Approved
0.6543 Remote Similarity NPD2245 Discovery
0.6541 Remote Similarity NPD859 Approved
0.6541 Remote Similarity NPD9621 Approved
0.6541 Remote Similarity NPD9620 Approved
0.6541 Remote Similarity NPD858 Approved
0.6541 Remote Similarity NPD9619 Approved
0.6536 Remote Similarity NPD6304 Approved
0.6536 Remote Similarity NPD6303 Approved
0.6534 Remote Similarity NPD7738 Approved
0.6534 Remote Similarity NPD7737 Approved
0.6529 Remote Similarity NPD6631 Clinical (unspecified phase)
0.6529 Remote Similarity NPD1582 Approved
0.6529 Remote Similarity NPD1581 Approved
0.6527 Remote Similarity NPD2437 Approved
0.6527 Remote Similarity NPD2436 Approved
0.6527 Remote Similarity NPD6119 Clinical (unspecified phase)
0.6524 Remote Similarity NPD817 Approved
0.6524 Remote Similarity NPD823 Approved
0.6522 Remote Similarity NPD5746 Approved
0.652 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6507 Remote Similarity NPD8292 Phase 2
0.65 Remote Similarity NPD4175 Approved

Structure

External Identifiers

PubChem CID   439302
ChEMBL   CHEMBL395429
ZINC  

Physicochemical Properties

Molecular Weight:  1006.44
ALogP:  -2.9104
MLogP:  3.33
XLogP:  2.092
# Rotatable Bonds:  34
Polar Surface Area:  477.53
# H-Bond Aceptor:  23
# H-Bond Donor:  15
# Rings:  3
# Heavy Atoms:  69

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