NPASS drugs

Drug Information

Drug ID:	NPD6982
Drug Name:	Relcovaptan
Molecular Formula:	C28H27Cl2N3O7S
Canonical SMILES:	COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@]([C@@H]1C(=O)N1CCC[C@H]1C(=N)O)(O)c1ccccc1Cl)Cl
Standard InCHI:	InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
Standard InCHIKey:	CEBYCSRFKCEUSW-NAYZPBBASA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6982

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	340
0.1-0.2	2102
0.2-0.3	10201
0.3-0.4	4083
0.4-0.5	11366
0.5-0.6	2608
0.6-0.7	190
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	0.6913	NPC473460
Remote Similarity	0.677	NPC204970
Remote Similarity	0.676	NPC470784
Remote Similarity	0.676	NPC470785
Remote Similarity	0.6738	NPC473422
Remote Similarity	0.672	NPC184680
Remote Similarity	0.668	NPC303658
Remote Similarity	0.6627	NPC474183
Remote Similarity	0.6624	NPC471561
Remote Similarity	0.6573	NPC194740
Remote Similarity	0.657	NPC126556
Remote Similarity	0.6516	NPC288110
Remote Similarity	0.6502	NPC305984
Remote Similarity	0.649	NPC318525
Remote Similarity	0.649	NPC10653
Remote Similarity	0.6473	NPC127996
Remote Similarity	0.6473	NPC119722
Remote Similarity	0.6473	NPC159815
Remote Similarity	0.6468	NPC323198
Remote Similarity	0.6452	NPC122886
Remote Similarity	0.6438	NPC161804
Remote Similarity	0.6432	NPC471532
Remote Similarity	0.6426	NPC127178
Remote Similarity	0.6421	NPC323858
Remote Similarity	0.641	NPC100863
Remote Similarity	0.6406	NPC49583
Remote Similarity	0.6405	NPC470482
Remote Similarity	0.6405	NPC470481
Remote Similarity	0.6404	NPC276120
Remote Similarity	0.64	NPC166169
Remote Similarity	0.6393	NPC471531
Remote Similarity	0.6391	NPC174629
Remote Similarity	0.639	NPC269449
Remote Similarity	0.6387	NPC475147
Remote Similarity	0.6382	NPC222046
Remote Similarity	0.6382	NPC219397
Remote Similarity	0.6379	NPC471663
Remote Similarity	0.6371	NPC148124
Remote Similarity	0.637	NPC329480
Remote Similarity	0.6368	NPC164608
Remote Similarity	0.636	NPC266994
Remote Similarity	0.636	NPC138083
Remote Similarity	0.6356	NPC138830
Remote Similarity	0.6356	NPC67904
Remote Similarity	0.6353	NPC291173
Remote Similarity	0.6335	NPC473458
Remote Similarity	0.6331	NPC99724
Remote Similarity	0.6331	NPC46259
Remote Similarity	0.6327	NPC32064
Remote Similarity	0.6327	NPC39822
Remote Similarity	0.632	NPC474059
Remote Similarity	0.6318	NPC14339
Remote Similarity	0.6316	NPC302235
Remote Similarity	0.6314	NPC5374
Remote Similarity	0.631	NPC74216
Remote Similarity	0.6301	NPC191863
Remote Similarity	0.6301	NPC133470
Remote Similarity	0.6301	NPC289776
Remote Similarity	0.6286	NPC189661
Remote Similarity	0.6282	NPC243626
Remote Similarity	0.6281	NPC475133
Remote Similarity	0.6281	NPC477160
Remote Similarity	0.6271	NPC71124
Remote Similarity	0.627	NPC10732
Remote Similarity	0.627	NPC248903
Remote Similarity	0.625	NPC268077
Remote Similarity	0.625	NPC475609
Remote Similarity	0.624	NPC250960
Remote Similarity	0.624	NPC100573
Remote Similarity	0.624	NPC207873
Remote Similarity	0.624	NPC71539
Remote Similarity	0.6234	NPC311357
Remote Similarity	0.623	NPC26928
Remote Similarity	0.623	NPC82541
Remote Similarity	0.6227	NPC476231
Remote Similarity	0.6226	NPC154922
Remote Similarity	0.6223	NPC22476
Remote Similarity	0.621	NPC77777
Remote Similarity	0.6208	NPC207971
Remote Similarity	0.6207	NPC477186
Remote Similarity	0.6206	NPC470480
Remote Similarity	0.6206	NPC471513
Remote Similarity	0.6203	NPC17677
Remote Similarity	0.6197	NPC473004
Remote Similarity	0.6194	NPC234772
Remote Similarity	0.619	NPC231924
Remote Similarity	0.619	NPC19175
Remote Similarity	0.6183	NPC87714
Remote Similarity	0.618	NPC174122
Remote Similarity	0.618	NPC64140
Remote Similarity	0.6171	NPC471124
Remote Similarity	0.617	NPC254957
Remote Similarity	0.616	NPC128115
Remote Similarity	0.6157	NPC470821
Remote Similarity	0.6157	NPC246140
Remote Similarity	0.6157	NPC195787
Remote Similarity	0.6157	NPC225400
Remote Similarity	0.6154	NPC203628
Remote Similarity	0.6154	NPC28510
Remote Similarity	0.6147	NPC473007
Remote Similarity	0.6146	NPC116701
Remote Similarity	0.6144	NPC230313
Remote Similarity	0.6143	NPC472115
Remote Similarity	0.6143	NPC472114
Remote Similarity	0.6137	NPC234069
Remote Similarity	0.6135	NPC128476
Remote Similarity	0.6132	NPC471155
Remote Similarity	0.6132	NPC470786
Remote Similarity	0.6132	NPC478075
Remote Similarity	0.6132	NPC472538
Remote Similarity	0.6132	NPC308943
Remote Similarity	0.613	NPC9482
Remote Similarity	0.6124	NPC160113
Remote Similarity	0.6124	NPC476220
Remote Similarity	0.6121	NPC262725
Remote Similarity	0.6116	NPC208280
Remote Similarity	0.6111	NPC473008
Remote Similarity	0.6111	NPC29531
Remote Similarity	0.6111	NPC5630
Remote Similarity	0.6107	NPC113455
Remote Similarity	0.6107	NPC205926
Remote Similarity	0.6107	NPC477395
Remote Similarity	0.6107	NPC270241
Remote Similarity	0.6105	NPC189079
Remote Similarity	0.6104	NPC195636
Remote Similarity	0.61	NPC471436
Remote Similarity	0.6094	NPC326363
Remote Similarity	0.6094	NPC21425
Remote Similarity	0.6091	NPC287757
Remote Similarity	0.6091	NPC319320
Remote Similarity	0.6089	NPC55470
Remote Similarity	0.6089	NPC298449
Remote Similarity	0.6083	NPC25897
Remote Similarity	0.6082	NPC169716
Remote Similarity	0.608	NPC469594
Remote Similarity	0.608	NPC248601
Remote Similarity	0.6078	NPC102760
Remote Similarity	0.6074	NPC295548
Remote Similarity	0.6067	NPC193906
Remote Similarity	0.6067	NPC23080
Remote Similarity	0.6067	NPC133609
Remote Similarity	0.6065	NPC324081
Remote Similarity	0.6063	NPC471122
Remote Similarity	0.6058	NPC471489
Remote Similarity	0.6058	NPC232600
Remote Similarity	0.6057	NPC476651
Remote Similarity	0.6056	NPC37957
Remote Similarity	0.6056	NPC153923
Remote Similarity	0.6054	NPC131486
Remote Similarity	0.6051	NPC478013
Remote Similarity	0.605	NPC303214
Remote Similarity	0.6048	NPC469592
Remote Similarity	0.6048	NPC471080
Remote Similarity	0.6048	NPC473006
Remote Similarity	0.6047	NPC9373
Remote Similarity	0.6042	NPC123859
Remote Similarity	0.6041	NPC90185
Remote Similarity	0.604	NPC313327
Remote Similarity	0.604	NPC471197
Remote Similarity	0.6039	NPC476436
Remote Similarity	0.6038	NPC120239
Remote Similarity	0.6033	NPC473005
Remote Similarity	0.6032	NPC476069
Remote Similarity	0.6031	NPC476258
Remote Similarity	0.6031	NPC304837
Remote Similarity	0.6027	NPC254700
Remote Similarity	0.6025	NPC477161
Remote Similarity	0.6019	NPC254798
Remote Similarity	0.6016	NPC469589
Remote Similarity	0.6016	NPC471198
Remote Similarity	0.6009	NPC470548
Remote Similarity	0.6009	NPC315542
Remote Similarity	0.6009	NPC136797
Remote Similarity	0.6008	NPC198401
Remote Similarity	0.6008	NPC472098
Remote Similarity	0.6008	NPC471563
Remote Similarity	0.6008	NPC14288
Remote Similarity	0.6	NPC132874
Remote Similarity	0.6	NPC152768
Remote Similarity	0.6	NPC222561
Remote Similarity	0.6	NPC477527
Remote Similarity	0.6	NPC138615
Remote Similarity	0.6	NPC218733
Remote Similarity	0.6	NPC141957
Remote Similarity	0.6	NPC16249
Remote Similarity	0.6	NPC477393
Remote Similarity	0.6	NPC265642
Remote Similarity	0.6	NPC316411
Remote Similarity	0.6	NPC325976
Remote Similarity	0.6	NPC148183
Remote Similarity	0.5992	NPC82472
Remote Similarity	0.5992	NPC79213
Remote Similarity	0.5991	NPC89831
Remote Similarity	0.5985	NPC244897
Remote Similarity	0.5983	NPC472540
Remote Similarity	0.5983	NPC473371
Remote Similarity	0.5983	NPC472539
Remote Similarity	0.5983	NPC470787
Remote Similarity	0.5977	NPC319232
Remote Similarity	0.5977	NPC24370

Drug Structure

NPD6982 OpenBabel08211711352D 44 48 0 0 1 0 0 0 0 0999 V2000 -4.4082 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -2.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 5.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 3.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9388 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 1.5554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6027 0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 2.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7589 3.7393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 3.2839 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 1.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -0.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4511 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 2.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -1.6967 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 5.4511 1.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 0.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 2.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 18 2 0 0 0 0 7 20 2 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 29 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 6 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 6 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 35 2 0 0 0 0 28 36 1 1 0 0 0 31 42 1 0 0 0 0 33 41 1 0 0 0 0 34 43 1 0 0 0 0 36 44 1 0 0 0 0 37 41 2 0 0 0 0 38 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007625; DNC001368
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60943
ChEBI
CAS Number

Drug Properties

Molecular Weight	619.09
ALogP	-1.8917
MLogP	3.11
XLogP	4.675
HDA	8
HBD	3
Rotatable Bonds	14
TPSA	148.84
RO5 Violation	0