NPASS drugs

Drug Information

Drug ID:	NPD8126
Drug Name:
Molecular Formula:	C38H55N5O9S
Canonical SMILES:	CC[C@@H]1C[C@]1(N=C([C@@H]1C[C@@H]2CN1C(=O)[C@@H](N=C(O)OCC(C)(C)CCCCc1c3CN(C(=O)O2)Cc3ccc1)C(C)(C)C)O)C(=NS(=O)(=O)C1CC1)O
Standard InCHI:	InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1
Standard InCHIKey:	KUQWGLQLLVFLSM-ONAXAZCASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8126

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.

Range	Similarity Score Range
0-0.1	116
0.1-0.2	871
0.2-0.3	2765
0.3-0.4	18053
0.4-0.5	7510
0.5-0.6	1304
0.6-0.7	232
0.7-0.8	39
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7778	NPC322878
Intermediate Similarity	0.7607	NPC476978
Intermediate Similarity	0.7547	NPC287401
Intermediate Similarity	0.7455	NPC5620
Intermediate Similarity	0.7407	NPC471264
Intermediate Similarity	0.7407	NPC471265
Intermediate Similarity	0.7358	NPC300315
Intermediate Similarity	0.7353	NPC286551
Intermediate Similarity	0.7349	NPC316008
Intermediate Similarity	0.7349	NPC313867
Intermediate Similarity	0.7312	NPC130309
Intermediate Similarity	0.7305	NPC314358
Intermediate Similarity	0.7289	NPC315283
Intermediate Similarity	0.7289	NPC314388
Intermediate Similarity	0.7278	NPC129666
Intermediate Similarity	0.7229	NPC161069
Intermediate Similarity	0.7219	NPC240848
Intermediate Similarity	0.7197	NPC46427
Intermediate Similarity	0.7169	NPC269398
Intermediate Similarity	0.7169	NPC263493
Intermediate Similarity	0.7152	NPC92784
Intermediate Similarity	0.7152	NPC476133
Intermediate Similarity	0.7152	NPC470884
Intermediate Similarity	0.7152	NPC98424
Intermediate Similarity	0.7152	NPC178662
Intermediate Similarity	0.7143	NPC315266
Intermediate Similarity	0.7143	NPC209509
Intermediate Similarity	0.7134	NPC252878
Intermediate Similarity	0.7118	NPC105717
Intermediate Similarity	0.7101	NPC262077
Intermediate Similarity	0.7089	NPC6975
Intermediate Similarity	0.7076	NPC283783
Intermediate Similarity	0.7076	NPC2501
Intermediate Similarity	0.707	NPC202521
Intermediate Similarity	0.7059	NPC138775
Intermediate Similarity	0.7048	NPC89489
Intermediate Similarity	0.7006	NPC476990
Intermediate Similarity	0.7006	NPC163392
Intermediate Similarity	0.7006	NPC239762
Remote Similarity	0.6994	NPC162104
Remote Similarity	0.6989	NPC297145
Remote Similarity	0.6989	NPC197743
Remote Similarity	0.6982	NPC52748
Remote Similarity	0.697	NPC248283
Remote Similarity	0.697	NPC141050
Remote Similarity	0.6964	NPC168113
Remote Similarity	0.6954	NPC122590
Remote Similarity	0.6936	NPC475168
Remote Similarity	0.6936	NPC7817
Remote Similarity	0.6923	NPC139326
Remote Similarity	0.6923	NPC176226
Remote Similarity	0.6923	NPC197682
Remote Similarity	0.6914	NPC319766
Remote Similarity	0.6905	NPC476259
Remote Similarity	0.6899	NPC200964
Remote Similarity	0.6864	NPC469427
Remote Similarity	0.6864	NPC469426
Remote Similarity	0.686	NPC145113
Remote Similarity	0.686	NPC225648
Remote Similarity	0.686	NPC329761
Remote Similarity	0.6854	NPC469898
Remote Similarity	0.6829	NPC200589
Remote Similarity	0.6824	NPC77905
Remote Similarity	0.6821	NPC471820
Remote Similarity	0.6821	NPC471821
Remote Similarity	0.6818	NPC470902
Remote Similarity	0.6816	NPC469901
Remote Similarity	0.6811	NPC318930
Remote Similarity	0.6811	NPC477462
Remote Similarity	0.6811	NPC317362
Remote Similarity	0.6788	NPC255447
Remote Similarity	0.6786	NPC127741
Remote Similarity	0.6786	NPC68865
Remote Similarity	0.6776	NPC473000
Remote Similarity	0.6751	NPC477527
Remote Similarity	0.6747	NPC246079
Remote Similarity	0.6725	NPC468984
Remote Similarity	0.672	NPC326407
Remote Similarity	0.672	NPC317725
Remote Similarity	0.6667	NPC474082
Remote Similarity	0.6667	NPC262166
Remote Similarity	0.6667	NPC175726
Remote Similarity	0.6667	NPC470546
Remote Similarity	0.6646	NPC470544
Remote Similarity	0.6632	NPC329731
Remote Similarity	0.6632	NPC4910
Remote Similarity	0.6612	NPC472923
Remote Similarity	0.6611	NPC326349
Remote Similarity	0.6611	NPC323336
Remote Similarity	0.6608	NPC307357
Remote Similarity	0.6608	NPC268841
Remote Similarity	0.6608	NPC46098
Remote Similarity	0.6604	NPC470545
Remote Similarity	0.6599	NPC184933
Remote Similarity	0.6599	NPC59827
Remote Similarity	0.6596	NPC469900
Remote Similarity	0.6592	NPC469903
Remote Similarity	0.6573	NPC56685
Remote Similarity	0.6573	NPC473341
Remote Similarity	0.6571	NPC135121
Remote Similarity	0.6566	NPC473322
Remote Similarity	0.6552	NPC471680
Remote Similarity	0.6538	NPC471527
Remote Similarity	0.6519	NPC324850
Remote Similarity	0.6517	NPC300443
Remote Similarity	0.65	NPC254088
Remote Similarity	0.6492	NPC472999
Remote Similarity	0.6485	NPC101719
Remote Similarity	0.648	NPC5194
Remote Similarity	0.648	NPC202198
Remote Similarity	0.648	NPC261934
Remote Similarity	0.6471	NPC475123
Remote Similarity	0.6471	NPC475204
Remote Similarity	0.6467	NPC471053
Remote Similarity	0.6467	NPC471052
Remote Similarity	0.6467	NPC471051
Remote Similarity	0.6461	NPC473491
Remote Similarity	0.646	NPC310467
Remote Similarity	0.6457	NPC477217
Remote Similarity	0.6457	NPC201244
Remote Similarity	0.6455	NPC471165
Remote Similarity	0.6448	NPC469902
Remote Similarity	0.6438	NPC239357
Remote Similarity	0.6436	NPC328494
Remote Similarity	0.6432	NPC477632
Remote Similarity	0.6432	NPC5719
Remote Similarity	0.6432	NPC477638
Remote Similarity	0.6432	NPC22883
Remote Similarity	0.6432	NPC210377
Remote Similarity	0.6432	NPC217804
Remote Similarity	0.6424	NPC22746
Remote Similarity	0.6424	NPC222466
Remote Similarity	0.6413	NPC241794
Remote Similarity	0.6413	NPC68650
Remote Similarity	0.6398	NPC169328
Remote Similarity	0.6398	NPC15068
Remote Similarity	0.6393	NPC24617
Remote Similarity	0.6393	NPC1390
Remote Similarity	0.6393	NPC62104
Remote Similarity	0.6373	NPC477637
Remote Similarity	0.6369	NPC111428
Remote Similarity	0.6368	NPC26108
Remote Similarity	0.6364	NPC302597
Remote Similarity	0.6364	NPC63040
Remote Similarity	0.6359	NPC114806
Remote Similarity	0.6358	NPC237420
Remote Similarity	0.635	NPC239660
Remote Similarity	0.635	NPC106235
Remote Similarity	0.6335	NPC285926
Remote Similarity	0.6335	NPC14672
Remote Similarity	0.6335	NPC315276
Remote Similarity	0.6332	NPC477631
Remote Similarity	0.6328	NPC81026
Remote Similarity	0.6324	NPC73655
Remote Similarity	0.6324	NPC73644
Remote Similarity	0.6319	NPC244509
Remote Similarity	0.6316	NPC137627
Remote Similarity	0.6313	NPC477636
Remote Similarity	0.631	NPC254700
Remote Similarity	0.6296	NPC40234
Remote Similarity	0.6292	NPC16188
Remote Similarity	0.6286	NPC476989
Remote Similarity	0.6283	NPC158277
Remote Similarity	0.6283	NPC136797
Remote Similarity	0.6281	NPC477526
Remote Similarity	0.628	NPC477061
Remote Similarity	0.628	NPC45777
Remote Similarity	0.6271	NPC266741
Remote Similarity	0.627	NPC473003
Remote Similarity	0.6264	NPC132636
Remote Similarity	0.6264	NPC473002
Remote Similarity	0.6256	NPC470112
Remote Similarity	0.6256	NPC470903
Remote Similarity	0.6256	NPC167763
Remote Similarity	0.625	NPC475427
Remote Similarity	0.6243	NPC469904
Remote Similarity	0.6242	NPC71684
Remote Similarity	0.6223	NPC61004
Remote Similarity	0.6218	NPC473001
Remote Similarity	0.6216	NPC244336
Remote Similarity	0.6216	NPC104345
Remote Similarity	0.6211	NPC33742
Remote Similarity	0.6201	NPC311658
Remote Similarity	0.6198	NPC476227
Remote Similarity	0.6193	NPC307396
Remote Similarity	0.619	NPC47667
Remote Similarity	0.619	NPC294516
Remote Similarity	0.619	NPC107938
Remote Similarity	0.6182	NPC478015
Remote Similarity	0.6182	NPC478014
Remote Similarity	0.6182	NPC478016
Remote Similarity	0.6178	NPC89831
Remote Similarity	0.6175	NPC39431
Remote Similarity	0.6166	NPC50016
Remote Similarity	0.6163	NPC246913
Remote Similarity	0.6158	NPC477639
Remote Similarity	0.6158	NPC329295
Remote Similarity	0.6158	NPC186617
Remote Similarity	0.6154	NPC470274
Remote Similarity	0.615	NPC329961

Drug Structure

NPD8126 OpenBabel08211713002D 56 61 0 0 1 0 0 0 0 0999 V2000 0.1849 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1623 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4513 1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8720 2.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8328 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5099 2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9094 2.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7514 3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4872 3.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9056 4.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1849 3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0957 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5939 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 0.0315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7773 4.5227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9253 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2166 2.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 3.3366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8211 3.2260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5534 2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 2.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6878 4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 0.9253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7760 2.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 1.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0032 3.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 4.1001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 1.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 4.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3259 4.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 1.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 4.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0631 1.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 2.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 37 1 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 28 1 0 0 0 0 21 42 1 0 0 0 0 22 37 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 25 38 1 6 0 0 0 26 17 1 1 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 29 31 1 6 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 36 1 6 0 0 0 30 39 1 0 0 0 0 31 40 2 3 0 0 0 31 44 1 0 0 0 0 32 43 1 0 0 0 0 32 45 2 0 0 0 0 33 41 2 3 0 0 0 33 46 1 0 0 0 0 34 39 2 3 0 0 0 34 47 1 0 0 0 0 34 51 1 0 0 0 0 35 42 1 0 0 0 0 35 48 2 0 0 0 0 35 52 1 0 0 0 0 38 33 1 6 0 0 0 38 40 1 0 0 0 0 41 53 1 0 0 0 0 44 54 1 0 0 0 0 46 55 1 0 0 0 0 47 56 1 0 0 0 0 49 53 2 0 0 0 0 50 53 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001250
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24765256
ChEBI
CAS Number

Drug Properties

Molecular Weight	757.37
ALogP	-1.4629
MLogP	3.99
XLogP	6.405
HDA	14
HBD	3
Rotatable Bonds	16
TPSA	199.37
RO5 Violation	2