NPASS drugs

Drug Information

Drug ID:	NPD7740
Drug Name:
Molecular Formula:	C32H46N2O3S
Canonical SMILES:	CCCCN(Cc1ccc(c(c1)c1ccccc1C)C(=N[C@H](C(=O)O)CCSC)O)CCC1CCCCC1
Standard InCHI:	InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1
Standard InCHIKey:	GAQHYZNOMLXSEA-PMERELPUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7740

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	109
0.1-0.2	793
0.2-0.3	2737
0.3-0.4	9114
0.4-0.5	12951
0.5-0.6	4696
0.6-0.7	480
0.7-0.8	10
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	0.729	NPC473922
Intermediate Similarity	0.726	NPC4974
Intermediate Similarity	0.7172	NPC109151
Intermediate Similarity	0.7162	NPC210950
Intermediate Similarity	0.7162	NPC199738
Intermediate Similarity	0.7143	NPC153007
Intermediate Similarity	0.7107	NPC254798
Intermediate Similarity	0.7086	NPC246913
Intermediate Similarity	0.7039	NPC244866
Intermediate Similarity	0.7	NPC13470
Remote Similarity	0.6993	NPC132847
Remote Similarity	0.6981	NPC328824
Remote Similarity	0.6981	NPC475578
Remote Similarity	0.6963	NPC318154
Remote Similarity	0.6943	NPC468984
Remote Similarity	0.6933	NPC275839
Remote Similarity	0.6928	NPC3202
Remote Similarity	0.6928	NPC313663
Remote Similarity	0.6894	NPC476757
Remote Similarity	0.6842	NPC300315
Remote Similarity	0.6832	NPC105717
Remote Similarity	0.6812	NPC211551
Remote Similarity	0.6803	NPC190663
Remote Similarity	0.6781	NPC470546
Remote Similarity	0.677	NPC83790
Remote Similarity	0.677	NPC128237
Remote Similarity	0.6759	NPC470544
Remote Similarity	0.6753	NPC326966
Remote Similarity	0.6712	NPC470545
Remote Similarity	0.6711	NPC160493
Remote Similarity	0.6707	NPC217801
Remote Similarity	0.6707	NPC93343
Remote Similarity	0.669	NPC95126
Remote Similarity	0.669	NPC475002
Remote Similarity	0.6667	NPC286551
Remote Similarity	0.6647	NPC133470
Remote Similarity	0.6647	NPC191863
Remote Similarity	0.6647	NPC289776
Remote Similarity	0.6647	NPC476749
Remote Similarity	0.6646	NPC322878
Remote Similarity	0.6646	NPC471680
Remote Similarity	0.6644	NPC273830
Remote Similarity	0.6627	NPC235460
Remote Similarity	0.6623	NPC473938
Remote Similarity	0.6593	NPC3371
Remote Similarity	0.659	NPC315388
Remote Similarity	0.6579	NPC47667
Remote Similarity	0.6573	NPC319579
Remote Similarity	0.6558	NPC296712
Remote Similarity	0.6558	NPC473322
Remote Similarity	0.6544	NPC33168
Remote Similarity	0.6534	NPC158277
Remote Similarity	0.6533	NPC71684
Remote Similarity	0.6531	NPC105141
Remote Similarity	0.6531	NPC242764
Remote Similarity	0.6528	NPC66208
Remote Similarity	0.6525	NPC274089
Remote Similarity	0.6525	NPC191215
Remote Similarity	0.6525	NPC327481
Remote Similarity	0.6516	NPC325651
Remote Similarity	0.6506	NPC233702
Remote Similarity	0.6503	NPC292758
Remote Similarity	0.6503	NPC65855
Remote Similarity	0.649	NPC474862
Remote Similarity	0.6485	NPC94602
Remote Similarity	0.6483	NPC474584
Remote Similarity	0.648	NPC153554
Remote Similarity	0.6478	NPC127741
Remote Similarity	0.6474	NPC290755
Remote Similarity	0.6474	NPC255447
Remote Similarity	0.6474	NPC126859
Remote Similarity	0.6474	NPC89769
Remote Similarity	0.6474	NPC471771
Remote Similarity	0.6474	NPC259665
Remote Similarity	0.6474	NPC304074
Remote Similarity	0.6467	NPC80150
Remote Similarity	0.6467	NPC477061
Remote Similarity	0.6467	NPC45777
Remote Similarity	0.6463	NPC44649
Remote Similarity	0.6463	NPC16188
Remote Similarity	0.6463	NPC311658
Remote Similarity	0.646	NPC476989
Remote Similarity	0.6454	NPC476198
Remote Similarity	0.6453	NPC476750
Remote Similarity	0.6452	NPC268763
Remote Similarity	0.6452	NPC66177
Remote Similarity	0.6452	NPC8305
Remote Similarity	0.6452	NPC111428
Remote Similarity	0.6443	NPC310467
Remote Similarity	0.6441	NPC317725
Remote Similarity	0.6441	NPC326407
Remote Similarity	0.6438	NPC77992
Remote Similarity	0.6438	NPC477557
Remote Similarity	0.6437	NPC278887
Remote Similarity	0.6433	NPC246079
Remote Similarity	0.6433	NPC45191
Remote Similarity	0.6429	NPC477937
Remote Similarity	0.6419	NPC212891
Remote Similarity	0.6416	NPC223207
Remote Similarity	0.6416	NPC189116
Remote Similarity	0.641	NPC478147
Remote Similarity	0.641	NPC124802
Remote Similarity	0.6402	NPC81026
Remote Similarity	0.6395	NPC33742
Remote Similarity	0.6395	NPC221275
Remote Similarity	0.6387	NPC476353
Remote Similarity	0.638	NPC475128
Remote Similarity	0.6376	NPC254088
Remote Similarity	0.6376	NPC45794
Remote Similarity	0.6376	NPC169328
Remote Similarity	0.6375	NPC478140
Remote Similarity	0.6364	NPC472414
Remote Similarity	0.6359	NPC329731
Remote Similarity	0.6358	NPC197921
Remote Similarity	0.6358	NPC239770
Remote Similarity	0.6358	NPC476183
Remote Similarity	0.6358	NPC476231
Remote Similarity	0.6353	NPC26601
Remote Similarity	0.6352	NPC64897
Remote Similarity	0.6352	NPC90693
Remote Similarity	0.6346	NPC469666
Remote Similarity	0.6344	NPC477526
Remote Similarity	0.6341	NPC266741
Remote Similarity	0.634	NPC35996
Remote Similarity	0.634	NPC472415
Remote Similarity	0.6337	NPC469243
Remote Similarity	0.6337	NPC475544
Remote Similarity	0.6335	NPC132636
Remote Similarity	0.6335	NPC89489
Remote Similarity	0.6333	NPC237420
Remote Similarity	0.6333	NPC254233
Remote Similarity	0.6333	NPC220698
Remote Similarity	0.6331	NPC12730
Remote Similarity	0.6329	NPC42423
Remote Similarity	0.6327	NPC276949
Remote Similarity	0.6327	NPC35850
Remote Similarity	0.6319	NPC318327
Remote Similarity	0.6319	NPC161069
Remote Similarity	0.6319	NPC91953
Remote Similarity	0.6316	NPC476281
Remote Similarity	0.6316	NPC476184
Remote Similarity	0.6312	NPC293377
Remote Similarity	0.6312	NPC476102
Remote Similarity	0.6312	NPC76785
Remote Similarity	0.6312	NPC118099
Remote Similarity	0.6312	NPC474811
Remote Similarity	0.6312	NPC475598
Remote Similarity	0.6312	NPC474787
Remote Similarity	0.6312	NPC273907
Remote Similarity	0.6312	NPC90194
Remote Similarity	0.6312	NPC9687
Remote Similarity	0.6312	NPC475318
Remote Similarity	0.6312	NPC79465
Remote Similarity	0.6312	NPC474855
Remote Similarity	0.6312	NPC49577
Remote Similarity	0.6312	NPC151706
Remote Similarity	0.6312	NPC260045
Remote Similarity	0.631	NPC470274
Remote Similarity	0.6309	NPC82963
Remote Similarity	0.6304	NPC473501
Remote Similarity	0.6304	NPC311242
Remote Similarity	0.6304	NPC475439
Remote Similarity	0.6301	NPC471188
Remote Similarity	0.6299	NPC285394
Remote Similarity	0.6299	NPC476241
Remote Similarity	0.6299	NPC476260
Remote Similarity	0.6294	NPC94751
Remote Similarity	0.6294	NPC142326
Remote Similarity	0.6291	NPC319950
Remote Similarity	0.6287	NPC132771
Remote Similarity	0.6286	NPC136810
Remote Similarity	0.6286	NPC133809
Remote Similarity	0.6286	NPC469481
Remote Similarity	0.6286	NPC128248
Remote Similarity	0.6281	NPC471741
Remote Similarity	0.6273	NPC6913
Remote Similarity	0.6273	NPC6570
Remote Similarity	0.6272	NPC202198
Remote Similarity	0.6268	NPC472221
Remote Similarity	0.6268	NPC472222
Remote Similarity	0.6267	NPC38458
Remote Similarity	0.6267	NPC311737
Remote Similarity	0.6266	NPC183722
Remote Similarity	0.6265	NPC260194
Remote Similarity	0.6258	NPC476179
Remote Similarity	0.6258	NPC101719
Remote Similarity	0.6258	NPC476125
Remote Similarity	0.6257	NPC318930
Remote Similarity	0.6257	NPC317362
Remote Similarity	0.6257	NPC18614
Remote Similarity	0.6257	NPC476227
Remote Similarity	0.625	NPC234337
Remote Similarity	0.625	NPC478016
Remote Similarity	0.625	NPC183339
Remote Similarity	0.625	NPC478015
Remote Similarity	0.625	NPC478014
Remote Similarity	0.625	NPC107938
Remote Similarity	0.625	NPC473491
Remote Similarity	0.625	NPC133389
Remote Similarity	0.625	NPC294516

Drug Structure

NPD7740 OpenBabel08211712032D 40 42 0 0 1 0 0 0 0 0999 V2000 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 24 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 24 2 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 27 2 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 34 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 18 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 33 2 3 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 35 39 1 0 0 0 0 37 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003723
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	447312
ChEBI
CAS Number

Drug Properties

Molecular Weight	538.32
ALogP	-0.8436
MLogP	4.32
XLogP	10.552
HDA	5
HBD	2
Rotatable Bonds	20
TPSA	98.43
RO5 Violation	2