NPASS drugs

Drug Information

Drug ID:	NPD7691
Drug Name:
Molecular Formula:	C32H36ClN3O5S
Canonical SMILES:	COc1cc(Cl)c(cc1c1nc(sc1CCC1CCCCC1)N=C(c1cc2c(n1CC(=O)O)c(C)cc(c2)C)O)OC
Standard InCHI:	InChI=1S/C32H36ClN3O5S/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)
Standard InCHIKey:	NFDFTMICKVDYLQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7691

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	503
0.1-0.2	3310
0.2-0.3	9798
0.3-0.4	11406
0.4-0.5	4014
0.5-0.6	1643
0.6-0.7	216
0.7-0.8	0
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
Remote Similarity	0.695	NPC473185
Remote Similarity	0.6914	NPC132642
Remote Similarity	0.6868	NPC177056
Remote Similarity	0.6806	NPC300114
Remote Similarity	0.6772	NPC94157
Remote Similarity	0.6742	NPC475253
Remote Similarity	0.6742	NPC473183
Remote Similarity	0.6718	NPC477533
Remote Similarity	0.668	NPC473179
Remote Similarity	0.6667	NPC473184
Remote Similarity	0.6653	NPC475774
Remote Similarity	0.6628	NPC477532
Remote Similarity	0.6591	NPC202503
Remote Similarity	0.6554	NPC477531
Remote Similarity	0.6541	NPC252251
Remote Similarity	0.6523	NPC469589
Remote Similarity	0.6517	NPC209174
Remote Similarity	0.646	NPC39092
Remote Similarity	0.6444	NPC470889
Remote Similarity	0.6434	NPC476995
Remote Similarity	0.6423	NPC477066
Remote Similarity	0.6421	NPC39370
Remote Similarity	0.642	NPC470931
Remote Similarity	0.6407	NPC473186
Remote Similarity	0.6406	NPC478080
Remote Similarity	0.6404	NPC153467
Remote Similarity	0.64	NPC478081
Remote Similarity	0.639	NPC475666
Remote Similarity	0.6385	NPC473180
Remote Similarity	0.6385	NPC472098
Remote Similarity	0.6384	NPC473182
Remote Similarity	0.6374	NPC285343
Remote Similarity	0.637	NPC476999
Remote Similarity	0.636	NPC478074
Remote Similarity	0.6354	NPC81939
Remote Similarity	0.6349	NPC243834
Remote Similarity	0.6349	NPC70956
Remote Similarity	0.6343	NPC2497
Remote Similarity	0.6343	NPC132631
Remote Similarity	0.6343	NPC103687
Remote Similarity	0.6341	NPC477067
Remote Similarity	0.6341	NPC473540
Remote Similarity	0.6341	NPC478082
Remote Similarity	0.6341	NPC314056
Remote Similarity	0.6337	NPC473187
Remote Similarity	0.6318	NPC193777
Remote Similarity	0.6314	NPC28945
Remote Similarity	0.6312	NPC170114
Remote Similarity	0.6312	NPC329982
Remote Similarity	0.6308	NPC17437
Remote Similarity	0.6308	NPC199667
Remote Similarity	0.6301	NPC478012
Remote Similarity	0.63	NPC277351
Remote Similarity	0.6299	NPC128823
Remote Similarity	0.6291	NPC11408
Remote Similarity	0.6283	NPC227908
Remote Similarity	0.6279	NPC472111
Remote Similarity	0.6276	NPC478013
Remote Similarity	0.6274	NPC470549
Remote Similarity	0.6269	NPC473181
Remote Similarity	0.6264	NPC323198
Remote Similarity	0.6264	NPC220852
Remote Similarity	0.6255	NPC15801
Remote Similarity	0.625	NPC116701
Remote Similarity	0.6245	NPC249662
Remote Similarity	0.6245	NPC217554
Remote Similarity	0.6237	NPC284141
Remote Similarity	0.6236	NPC469592
Remote Similarity	0.6236	NPC471080
Remote Similarity	0.6236	NPC476997
Remote Similarity	0.6236	NPC476994
Remote Similarity	0.6234	NPC9482
Remote Similarity	0.6232	NPC474183
Remote Similarity	0.6226	NPC291535
Remote Similarity	0.6226	NPC475112
Remote Similarity	0.6226	NPC475085
Remote Similarity	0.6224	NPC478006
Remote Similarity	0.6219	NPC153400
Remote Similarity	0.6216	NPC476106
Remote Similarity	0.6213	NPC476996
Remote Similarity	0.6213	NPC476998
Remote Similarity	0.6211	NPC11017
Remote Similarity	0.6211	NPC478083
Remote Similarity	0.6207	NPC209769
Remote Similarity	0.6206	NPC131017
Remote Similarity	0.6203	NPC469594
Remote Similarity	0.6203	NPC237901
Remote Similarity	0.6203	NPC195788
Remote Similarity	0.6203	NPC96321
Remote Similarity	0.6203	NPC184408
Remote Similarity	0.6202	NPC162484
Remote Similarity	0.6198	NPC48353
Remote Similarity	0.619	NPC478011
Remote Similarity	0.6186	NPC478010
Remote Similarity	0.6184	NPC473188
Remote Similarity	0.6183	NPC11464
Remote Similarity	0.618	NPC46451
Remote Similarity	0.6169	NPC314176
Remote Similarity	0.6168	NPC474192
Remote Similarity	0.6168	NPC475720
Remote Similarity	0.6166	NPC473178
Remote Similarity	0.6162	NPC200888
Remote Similarity	0.616	NPC208284
Remote Similarity	0.6157	NPC128115
Remote Similarity	0.6157	NPC469734
Remote Similarity	0.6148	NPC472066
Remote Similarity	0.6148	NPC472031
Remote Similarity	0.6148	NPC472067
Remote Similarity	0.6142	NPC303658
Remote Similarity	0.6142	NPC100079
Remote Similarity	0.6142	NPC23614
Remote Similarity	0.6139	NPC223427
Remote Similarity	0.6136	NPC202605
Remote Similarity	0.6136	NPC112206
Remote Similarity	0.6133	NPC72211
Remote Similarity	0.6128	NPC152768
Remote Similarity	0.6128	NPC148183
Remote Similarity	0.6126	NPC280964
Remote Similarity	0.6126	NPC114335
Remote Similarity	0.6126	NPC141915
Remote Similarity	0.6122	NPC471304
Remote Similarity	0.612	NPC260909
Remote Similarity	0.6117	NPC274640
Remote Similarity	0.6117	NPC315822
Remote Similarity	0.6115	NPC164374
Remote Similarity	0.6115	NPC470930
Remote Similarity	0.6115	NPC137929
Remote Similarity	0.6113	NPC222592
Remote Similarity	0.6113	NPC168486
Remote Similarity	0.6111	NPC118121
Remote Similarity	0.6111	NPC129897
Remote Similarity	0.6107	NPC475910
Remote Similarity	0.6103	NPC75609
Remote Similarity	0.6103	NPC140284
Remote Similarity	0.61	NPC295898
Remote Similarity	0.6098	NPC87413
Remote Similarity	0.6097	NPC174760
Remote Similarity	0.6097	NPC86078
Remote Similarity	0.6097	NPC472099
Remote Similarity	0.6096	NPC238242
Remote Similarity	0.6092	NPC26543
Remote Similarity	0.609	NPC41982
Remote Similarity	0.6087	NPC141053
Remote Similarity	0.6085	NPC329793
Remote Similarity	0.6085	NPC329747
Remote Similarity	0.6084	NPC174672
Remote Similarity	0.6082	NPC473041
Remote Similarity	0.6081	NPC471303
Remote Similarity	0.6078	NPC472068
Remote Similarity	0.6075	NPC202768
Remote Similarity	0.6075	NPC478009
Remote Similarity	0.6075	NPC171409
Remote Similarity	0.6075	NPC296482
Remote Similarity	0.6075	NPC96405
Remote Similarity	0.6075	NPC53069
Remote Similarity	0.6074	NPC310118
Remote Similarity	0.6071	NPC242928
Remote Similarity	0.607	NPC56271
Remote Similarity	0.6069	NPC321428
Remote Similarity	0.6067	NPC469928
Remote Similarity	0.6065	NPC316411
Remote Similarity	0.6062	NPC267423
Remote Similarity	0.6058	NPC194740
Remote Similarity	0.6058	NPC314954
Remote Similarity	0.6058	NPC253580
Remote Similarity	0.6057	NPC30540
Remote Similarity	0.6057	NPC470784
Remote Similarity	0.6055	NPC70259
Remote Similarity	0.6054	NPC36229
Remote Similarity	0.6054	NPC476581
Remote Similarity	0.6054	NPC16452
Remote Similarity	0.6053	NPC39500
Remote Similarity	0.6052	NPC162748
Remote Similarity	0.6051	NPC469554
Remote Similarity	0.6051	NPC101543
Remote Similarity	0.605	NPC171393
Remote Similarity	0.605	NPC295452
Remote Similarity	0.6046	NPC82548
Remote Similarity	0.6042	NPC318068
Remote Similarity	0.6041	NPC315467
Remote Similarity	0.6039	NPC475190
Remote Similarity	0.6036	NPC326363
Remote Similarity	0.6036	NPC475816
Remote Similarity	0.6034	NPC89549
Remote Similarity	0.6031	NPC475841
Remote Similarity	0.6031	NPC304183
Remote Similarity	0.6031	NPC300156
Remote Similarity	0.6031	NPC474145
Remote Similarity	0.603	NPC118228
Remote Similarity	0.603	NPC235076
Remote Similarity	0.6023	NPC201697
Remote Similarity	0.6022	NPC470126
Remote Similarity	0.6022	NPC187145
Remote Similarity	0.6022	NPC110151
Remote Similarity	0.6022	NPC184680
Remote Similarity	0.602	NPC172355
Remote Similarity	0.6016	NPC42591
Remote Similarity	0.6016	NPC205934
Remote Similarity	0.6016	NPC43787
Remote Similarity	0.6015	NPC251036

Drug Structure

NPD7691 OpenBabel08211712032D 44 48 0 0 0 0 0 0 0 0999 V2000 -3.7581 -4.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 -1.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 -3.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6614 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -5.5388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 -0.4170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4045 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 1.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -4.5388 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 -6.8204 -1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 14 24 2 0 0 0 0 15 22 2 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 16 25 2 0 0 0 0 17 28 1 0 0 0 0 17 36 1 0 0 0 0 19 30 2 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 33 1 0 0 0 0 24 31 1 0 0 0 0 24 36 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 34 1 0 0 0 0 30 36 1 0 0 0 0 31 35 2 3 0 0 0 31 39 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 32 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002568
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9852833
ChEBI
CAS Number

Drug Properties

Molecular Weight	609.21
ALogP	1.8576
MLogP	3.88
XLogP	7.984
HDA	6
HBD	2
Rotatable Bonds	17
TPSA	134.41
RO5 Violation	1