NPASS drugs

Drug Information

Drug ID:	NPD7854
Drug Name:	Usistapide
Molecular Formula:	C34H31F3N2O3
Canonical SMILES:	COC(=O)[C@H](c1ccccc1)N1CCC(CC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
Standard InCHI:	InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m0/s1
Standard InCHIKey:	WSYALRNYQFNNGP-HKBQPEDESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7854

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	232
0.1-0.2	1078
0.2-0.3	5307
0.3-0.4	11997
0.4-0.5	9133
0.5-0.6	2775
0.6-0.7	363
0.7-0.8	5
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	0.7127	NPC177261
Intermediate Similarity	0.7048	NPC287358
Intermediate Similarity	0.7022	NPC99632
Intermediate Similarity	0.7022	NPC282339
Intermediate Similarity	0.7	NPC313293
Remote Similarity	0.6957	NPC322433
Remote Similarity	0.691	NPC193410
Remote Similarity	0.6905	NPC319645
Remote Similarity	0.6872	NPC248117
Remote Similarity	0.6872	NPC225319
Remote Similarity	0.6862	NPC470317
Remote Similarity	0.6848	NPC285622
Remote Similarity	0.6832	NPC192533
Remote Similarity	0.6796	NPC189116
Remote Similarity	0.676	NPC61013
Remote Similarity	0.673	NPC226143
Remote Similarity	0.6725	NPC43477
Remote Similarity	0.6722	NPC36495
Remote Similarity	0.6721	NPC472114
Remote Similarity	0.6721	NPC472115
Remote Similarity	0.6704	NPC63370
Remote Similarity	0.6704	NPC36836
Remote Similarity	0.6687	NPC126458
Remote Similarity	0.6685	NPC167724
Remote Similarity	0.6685	NPC224970
Remote Similarity	0.6685	NPC223595
Remote Similarity	0.6685	NPC73644
Remote Similarity	0.6684	NPC477998
Remote Similarity	0.6667	NPC242933
Remote Similarity	0.6649	NPC472118
Remote Similarity	0.6649	NPC473298
Remote Similarity	0.6648	NPC176983
Remote Similarity	0.6647	NPC8761
Remote Similarity	0.6647	NPC44805
Remote Similarity	0.663	NPC214960
Remote Similarity	0.663	NPC182131
Remote Similarity	0.663	NPC279527
Remote Similarity	0.6627	NPC173295
Remote Similarity	0.6613	NPC318183
Remote Similarity	0.661	NPC473329
Remote Similarity	0.6596	NPC471743
Remote Similarity	0.6595	NPC475248
Remote Similarity	0.6595	NPC63047
Remote Similarity	0.6595	NPC473484
Remote Similarity	0.6593	NPC201424
Remote Similarity	0.659	NPC472241
Remote Similarity	0.6587	NPC157311
Remote Similarity	0.6585	NPC470343
Remote Similarity	0.6585	NPC472244
Remote Similarity	0.6578	NPC242269
Remote Similarity	0.6575	NPC222029
Remote Similarity	0.6575	NPC104345
Remote Similarity	0.6575	NPC123241
Remote Similarity	0.6573	NPC314223
Remote Similarity	0.6573	NPC66936
Remote Similarity	0.657	NPC472243
Remote Similarity	0.657	NPC130251
Remote Similarity	0.6561	NPC14849
Remote Similarity	0.6546	NPC181928
Remote Similarity	0.6546	NPC229484
Remote Similarity	0.6534	NPC478039
Remote Similarity	0.6528	NPC322621
Remote Similarity	0.6526	NPC475094
Remote Similarity	0.6526	NPC182057
Remote Similarity	0.6526	NPC131450
Remote Similarity	0.6526	NPC147298
Remote Similarity	0.6519	NPC29285
Remote Similarity	0.6513	NPC292675
Remote Similarity	0.6508	NPC264482
Remote Similarity	0.6508	NPC203202
Remote Similarity	0.6506	NPC152850
Remote Similarity	0.6506	NPC105114
Remote Similarity	0.6506	NPC71933
Remote Similarity	0.6506	NPC89923
Remote Similarity	0.6506	NPC239990
Remote Similarity	0.6503	NPC268534
Remote Similarity	0.6495	NPC473615
Remote Similarity	0.6488	NPC222561
Remote Similarity	0.6488	NPC314098
Remote Similarity	0.6485	NPC79698
Remote Similarity	0.648	NPC243756
Remote Similarity	0.6477	NPC472242
Remote Similarity	0.6471	NPC253476
Remote Similarity	0.6467	NPC293458
Remote Similarity	0.6467	NPC286871
Remote Similarity	0.6456	NPC285192
Remote Similarity	0.6455	NPC248862
Remote Similarity	0.6455	NPC328611
Remote Similarity	0.6447	NPC25401
Remote Similarity	0.6446	NPC136453
Remote Similarity	0.6443	NPC259626
Remote Similarity	0.644	NPC218594
Remote Similarity	0.644	NPC6974
Remote Similarity	0.644	NPC99043
Remote Similarity	0.6436	NPC292265
Remote Similarity	0.6436	NPC126676
Remote Similarity	0.6436	NPC469671
Remote Similarity	0.6432	NPC113056
Remote Similarity	0.6432	NPC138293
Remote Similarity	0.6429	NPC314431
Remote Similarity	0.6429	NPC472245
Remote Similarity	0.6429	NPC316405
Remote Similarity	0.6425	NPC159963
Remote Similarity	0.6421	NPC475427
Remote Similarity	0.6413	NPC472102
Remote Similarity	0.6413	NPC309531
Remote Similarity	0.6409	NPC478076
Remote Similarity	0.6408	NPC308943
Remote Similarity	0.6406	NPC286994
Remote Similarity	0.6402	NPC307640
Remote Similarity	0.64	NPC472116
Remote Similarity	0.6396	NPC329858
Remote Similarity	0.6392	NPC471742
Remote Similarity	0.6392	NPC2933
Remote Similarity	0.6382	NPC81802
Remote Similarity	0.6382	NPC247735
Remote Similarity	0.6382	NPC472295
Remote Similarity	0.6382	NPC269886
Remote Similarity	0.6382	NPC472210
Remote Similarity	0.6378	NPC469741
Remote Similarity	0.6374	NPC316104
Remote Similarity	0.6374	NPC162417
Remote Similarity	0.6369	NPC209389
Remote Similarity	0.6368	NPC472542
Remote Similarity	0.6368	NPC470548
Remote Similarity	0.6368	NPC329338
Remote Similarity	0.6368	NPC469726
Remote Similarity	0.6368	NPC471197
Remote Similarity	0.6368	NPC472541
Remote Similarity	0.6359	NPC276085
Remote Similarity	0.6359	NPC52262
Remote Similarity	0.6354	NPC321211
Remote Similarity	0.6354	NPC117032
Remote Similarity	0.6353	NPC473962
Remote Similarity	0.635	NPC34717
Remote Similarity	0.6343	NPC301760
Remote Similarity	0.6341	NPC257490
Remote Similarity	0.634	NPC470205
Remote Similarity	0.634	NPC143533
Remote Similarity	0.634	NPC256288
Remote Similarity	0.634	NPC477159
Remote Similarity	0.6338	NPC471198
Remote Similarity	0.6331	NPC194562
Remote Similarity	0.6329	NPC477065
Remote Similarity	0.6329	NPC478075
Remote Similarity	0.6328	NPC314186
Remote Similarity	0.6324	NPC474058
Remote Similarity	0.6321	NPC469896
Remote Similarity	0.6319	NPC295021
Remote Similarity	0.6318	NPC472540
Remote Similarity	0.6318	NPC470787
Remote Similarity	0.6318	NPC472539
Remote Similarity	0.6316	NPC473743
Remote Similarity	0.6313	NPC254798
Remote Similarity	0.6305	NPC5374
Remote Similarity	0.6304	NPC113946
Remote Similarity	0.6298	NPC154602
Remote Similarity	0.6294	NPC14994
Remote Similarity	0.6287	NPC90967
Remote Similarity	0.6286	NPC315051
Remote Similarity	0.6284	NPC473297
Remote Similarity	0.6281	NPC276430
Remote Similarity	0.628	NPC179605
Remote Similarity	0.628	NPC279385
Remote Similarity	0.6278	NPC237649
Remote Similarity	0.6278	NPC300596
Remote Similarity	0.6276	NPC133003
Remote Similarity	0.6274	NPC477979
Remote Similarity	0.6274	NPC298449
Remote Similarity	0.6274	NPC55470
Remote Similarity	0.6272	NPC150863
Remote Similarity	0.6271	NPC469537
Remote Similarity	0.6265	NPC254698
Remote Similarity	0.6264	NPC122106
Remote Similarity	0.6263	NPC355
Remote Similarity	0.6258	NPC476198
Remote Similarity	0.6256	NPC71124
Remote Similarity	0.625	NPC57051
Remote Similarity	0.625	NPC472538
Remote Similarity	0.625	NPC471164
Remote Similarity	0.625	NPC472292
Remote Similarity	0.625	NPC2823
Remote Similarity	0.6244	NPC471944
Remote Similarity	0.6242	NPC314192
Remote Similarity	0.6242	NPC103292
Remote Similarity	0.6242	NPC475915
Remote Similarity	0.6238	NPC472293
Remote Similarity	0.6235	NPC280807
Remote Similarity	0.6231	NPC314333
Remote Similarity	0.623	NPC96901
Remote Similarity	0.623	NPC139085
Remote Similarity	0.623	NPC214626
Remote Similarity	0.623	NPC251212
Remote Similarity	0.6229	NPC83214
Remote Similarity	0.6225	NPC106118
Remote Similarity	0.6223	NPC472106
Remote Similarity	0.622	NPC470280
Remote Similarity	0.622	NPC291962
Remote Similarity	0.622	NPC177684
Remote Similarity	0.6218	NPC186669

Drug Structure

NPD7854 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 1.7321 1.0000 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 1.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 0.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 3 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 -6.9282 -3.0000 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 -1.7321 1.0000 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 -6.9282 -2.0000 0.0000 C 0 0 1 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 -7.7942 -1.5000 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 4.8301 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 9 29 2 0 0 0 0 10 30 2 0 0 0 0 11 15 1 0 0 0 0 11 25 2 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 23 2 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 39 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 28 38 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 31 39 1 0 0 0 0 32 38 1 0 0 0 0 32 40 2 0 0 0 0 33 41 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002874
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46894104
ChEBI
CAS Number

Drug Properties

Molecular Weight	572.23
ALogP	-0.5283
MLogP	4.32
XLogP	11.704
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	58.64
RO5 Violation	1