Drug Information

Drug ID:  NPD4791
Drug Name:  
Molecular Formula:  C21H33BN6O5
Canonical SMILES:  NC(=N)NCCC[C@@H](B(O)O)N=C([C@@H]1CCCN1C(=O)[C@H](N=C(O)C)Cc1ccccc1)O
Standard InCHI:  InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
Standard InCHIKey:  FXFYPTZERULUBS-SQNIBIBYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4791

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8661 NPC200964
Intermediate Similarity 0.844 NPC311658
Intermediate Similarity 0.8203 NPC14672
Intermediate Similarity 0.8203 NPC315276
Intermediate Similarity 0.8203 NPC285926
Intermediate Similarity 0.8201 NPC132636
Intermediate Similarity 0.8182 NPC6975
Intermediate Similarity 0.8088 NPC200589
Intermediate Similarity 0.803 NPC71684
Intermediate Similarity 0.803 NPC202521
Intermediate Similarity 0.8029 NPC255447
Intermediate Similarity 0.8015 NPC111428
Intermediate Similarity 0.7986 NPC141050
Intermediate Similarity 0.7955 NPC476990
Intermediate Similarity 0.7933 NPC324850
Intermediate Similarity 0.7929 NPC314835
Intermediate Similarity 0.7926 NPC101719
Intermediate Similarity 0.7883 NPC473322
Intermediate Similarity 0.7863 NPC470545
Intermediate Similarity 0.7857 NPC248283
Intermediate Similarity 0.7852 NPC222466
Intermediate Similarity 0.7836 NPC252878
Intermediate Similarity 0.7803 NPC470546
Intermediate Similarity 0.7786 NPC470544
Intermediate Similarity 0.7778 NPC46427
Intermediate Similarity 0.7778 NPC474082
Intermediate Similarity 0.7778 NPC175726
Intermediate Similarity 0.777 NPC130309
Intermediate Similarity 0.7769 NPC33742
Intermediate Similarity 0.7756 NPC129486
Intermediate Similarity 0.7756 NPC280022
Intermediate Similarity 0.774 NPC314114
Intermediate Similarity 0.7737 NPC477937
Intermediate Similarity 0.7724 NPC52748
Intermediate Similarity 0.7698 NPC300315
Intermediate Similarity 0.7692 NPC92784
Intermediate Similarity 0.7692 NPC276949
Intermediate Similarity 0.7692 NPC476133
Intermediate Similarity 0.7692 NPC35850
Intermediate Similarity 0.7692 NPC98424
Intermediate Similarity 0.7692 NPC470884
Intermediate Similarity 0.7692 NPC178662
Intermediate Similarity 0.7671 NPC315266
Intermediate Similarity 0.7655 NPC77905
Intermediate Similarity 0.7652 NPC239357
Intermediate Similarity 0.7647 NPC62104
Intermediate Similarity 0.7647 NPC1390
Intermediate Similarity 0.7616 NPC473002
Intermediate Similarity 0.761 NPC475532
Intermediate Similarity 0.7566 NPC469903
Intermediate Similarity 0.7562 NPC165285
Intermediate Similarity 0.7535 NPC287401
Intermediate Similarity 0.7517 NPC471820
Intermediate Similarity 0.7517 NPC471821
Intermediate Similarity 0.75 NPC471264
Intermediate Similarity 0.75 NPC471265
Intermediate Similarity 0.7484 NPC198254
Intermediate Similarity 0.7484 NPC274198
Intermediate Similarity 0.7483 NPC476978
Intermediate Similarity 0.7483 NPC300443
Intermediate Similarity 0.7481 NPC474584
Intermediate Similarity 0.7467 NPC2501
Intermediate Similarity 0.7464 NPC22746
Intermediate Similarity 0.7453 NPC17698
Intermediate Similarity 0.7452 NPC210377
Intermediate Similarity 0.7452 NPC5719
Intermediate Similarity 0.7452 NPC217804
Intermediate Similarity 0.7452 NPC22883
Intermediate Similarity 0.7448 NPC89489
Intermediate Similarity 0.7436 NPC73655
Intermediate Similarity 0.7432 NPC5620
Intermediate Similarity 0.7432 NPC209509
Intermediate Similarity 0.7423 NPC119652
Intermediate Similarity 0.7423 NPC97526
Intermediate Similarity 0.7405 NPC15068
Intermediate Similarity 0.7383 NPC262077
Intermediate Similarity 0.7375 NPC276506
Intermediate Similarity 0.7372 NPC473003
Intermediate Similarity 0.7372 NPC469901
Intermediate Similarity 0.7372 NPC469902
Intermediate Similarity 0.7358 NPC63040
Intermediate Similarity 0.7347 NPC263493
Intermediate Similarity 0.7347 NPC269398
Intermediate Similarity 0.7338 NPC473580
Intermediate Similarity 0.7333 NPC16188
Intermediate Similarity 0.732 NPC122590
Intermediate Similarity 0.7308 NPC24617
Intermediate Similarity 0.7303 NPC475168
Intermediate Similarity 0.7303 NPC7817
Intermediate Similarity 0.7301 NPC196243
Intermediate Similarity 0.7297 NPC161069
Intermediate Similarity 0.7261 NPC114806
Intermediate Similarity 0.7261 NPC469243
Intermediate Similarity 0.7248 NPC315283
Intermediate Similarity 0.7248 NPC314388
Intermediate Similarity 0.7237 NPC129666
Intermediate Similarity 0.7237 NPC283783
Intermediate Similarity 0.7219 NPC94862
Intermediate Similarity 0.72 NPC316008
Intermediate Similarity 0.72 NPC322878
Intermediate Similarity 0.72 NPC313867
Intermediate Similarity 0.7197 NPC469898
Intermediate Similarity 0.7183 NPC319766
Intermediate Similarity 0.7171 NPC240848
Intermediate Similarity 0.7169 NPC153554
Intermediate Similarity 0.7161 NPC470902
Intermediate Similarity 0.7152 NPC314358
Intermediate Similarity 0.7152 NPC475544
Intermediate Similarity 0.7134 NPC197743
Intermediate Similarity 0.7134 NPC297145
Intermediate Similarity 0.7125 NPC223207
Intermediate Similarity 0.7105 NPC138775
Intermediate Similarity 0.7099 NPC469904
Intermediate Similarity 0.7099 NPC66490
Intermediate Similarity 0.7097 NPC56685
Intermediate Similarity 0.7097 NPC202198
Intermediate Similarity 0.7095 NPC242159
Intermediate Similarity 0.7095 NPC313694
Intermediate Similarity 0.7081 NPC304074
Intermediate Similarity 0.7081 NPC471771
Intermediate Similarity 0.7081 NPC290755
Intermediate Similarity 0.7068 NPC319579
Intermediate Similarity 0.7067 NPC468984
Intermediate Similarity 0.7047 NPC163392
Intermediate Similarity 0.7047 NPC307357
Intermediate Similarity 0.7047 NPC46098
Intermediate Similarity 0.7047 NPC48202
Intermediate Similarity 0.7047 NPC239762
Intermediate Similarity 0.7047 NPC268841
Intermediate Similarity 0.7037 NPC328649
Intermediate Similarity 0.7032 NPC162104
Intermediate Similarity 0.7029 NPC220698
Intermediate Similarity 0.7023 NPC327481
Intermediate Similarity 0.7023 NPC130898
Intermediate Similarity 0.7023 NPC474973
Intermediate Similarity 0.7023 NPC474804
Intermediate Similarity 0.7015 NPC329011
Intermediate Similarity 0.7 NPC241794
Intermediate Similarity 0.7 NPC68650
Intermediate Similarity 0.7 NPC476989
Remote Similarity 0.6993 NPC329761
Remote Similarity 0.6993 NPC225648
Remote Similarity 0.6987 NPC473341
Remote Similarity 0.6974 NPC471680
Remote Similarity 0.6964 NPC472999
Remote Similarity 0.6954 NPC139326
Remote Similarity 0.6947 NPC143516
Remote Similarity 0.6947 NPC67043
Remote Similarity 0.6934 NPC197470
Remote Similarity 0.6923 NPC473404
Remote Similarity 0.6923 NPC233702
Remote Similarity 0.6923 NPC164859
Remote Similarity 0.6919 NPC96275
Remote Similarity 0.6918 NPC323336
Remote Similarity 0.6918 NPC326349
Remote Similarity 0.6913 NPC68865
Remote Similarity 0.6897 NPC311753
Remote Similarity 0.689 NPC473000
Remote Similarity 0.6886 NPC469900
Remote Similarity 0.6883 NPC145113
Remote Similarity 0.6879 NPC5194
Remote Similarity 0.6879 NPC261934
Remote Similarity 0.6879 NPC262166
Remote Similarity 0.6871 NPC325479
Remote Similarity 0.6863 NPC477217
Remote Similarity 0.6863 NPC201244
Remote Similarity 0.6845 NPC473001
Remote Similarity 0.6842 NPC197682
Remote Similarity 0.6839 NPC240130
Remote Similarity 0.6839 NPC51047
Remote Similarity 0.6839 NPC61332
Remote Similarity 0.6821 NPC476259
Remote Similarity 0.6818 NPC473418
Remote Similarity 0.681 NPC63931
Remote Similarity 0.6809 NPC27833
Remote Similarity 0.68 NPC127741
Remote Similarity 0.6792 NPC244509
Remote Similarity 0.6792 NPC476268
Remote Similarity 0.6782 NPC246591
Remote Similarity 0.6781 NPC469666
Remote Similarity 0.678 NPC477638
Remote Similarity 0.678 NPC477632
Remote Similarity 0.6779 NPC267237
Remote Similarity 0.6776 NPC168113
Remote Similarity 0.6774 NPC135121
Remote Similarity 0.6768 NPC61004
Remote Similarity 0.6767 NPC45033
Remote Similarity 0.6765 NPC170302
Remote Similarity 0.6765 NPC475564
Remote Similarity 0.6765 NPC475409
Remote Similarity 0.6752 NPC473491
Remote Similarity 0.6743 NPC477636
Remote Similarity 0.6742 NPC477639
Remote Similarity 0.6732 NPC176226
Remote Similarity 0.6731 NPC105717
Remote Similarity 0.6728 NPC471527
Remote Similarity 0.6723 NPC302715
Remote Similarity 0.6719 NPC25565
Remote Similarity 0.6718 NPC329375
Remote Similarity 0.6714 NPC169328

Drug Structure

External Identifiers

TTD   DNC000580
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   122296
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  460.26
ALogP  -3.4266
MLogP  2.45
XLogP  2.581
HDA  11
HBD  7
Rotatable Bonds  19
TPSA  187.85
RO5 Violation  3