NPASS drugs

Drug Information

Drug ID:	NPD7820
Drug Name:	Satavaptan
Molecular Formula:	C33H45N3O7S
Canonical SMILES:	CCOc1ccc2c(c1)[C@@]1(CC[C@H](CC1)CCN1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=NC(C)(C)C)O
Standard InCHI:	InChI=1S/C33H45N3O7S/c1-6-43-25-8-9-27-26(22-25)33(14-11-23(12-15-33)13-16-35-17-19-42-20-18-35)31(38)36(27)44(39,40)29-10-7-24(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-23H,6,11-20H2,1-5H3,(H,34,37)/t23-,33+
Standard InCHIKey:	CDSBFDCCJJDFCV-CKZSCMLPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7820

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	290
0.1-0.2	1339
0.2-0.3	5173
0.3-0.4	7598
0.4-0.5	10948
0.5-0.6	4922
0.6-0.7	618
0.7-0.8	2
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	0.7045	NPC138830
Intermediate Similarity	0.7009	NPC21425
Remote Similarity	0.6987	NPC234772
Remote Similarity	0.6959	NPC473004
Remote Similarity	0.6933	NPC478075
Remote Similarity	0.693	NPC10732
Remote Similarity	0.6927	NPC203972
Remote Similarity	0.692	NPC14339
Remote Similarity	0.6907	NPC473458
Remote Similarity	0.6906	NPC474077
Remote Similarity	0.6897	NPC288110
Remote Similarity	0.6892	NPC127178
Remote Similarity	0.6875	NPC473460
Remote Similarity	0.6872	NPC477160
Remote Similarity	0.6831	NPC475816
Remote Similarity	0.6818	NPC230313
Remote Similarity	0.6805	NPC476220
Remote Similarity	0.6805	NPC160113
Remote Similarity	0.6804	NPC204970
Remote Similarity	0.6794	NPC469915
Remote Similarity	0.6792	NPC474192
Remote Similarity	0.6792	NPC475720
Remote Similarity	0.677	NPC470484
Remote Similarity	0.6765	NPC471513
Remote Similarity	0.6759	NPC473007
Remote Similarity	0.6756	NPC311357
Remote Similarity	0.6756	NPC473005
Remote Similarity	0.6753	NPC473006
Remote Similarity	0.6731	NPC70172
Remote Similarity	0.6726	NPC207971
Remote Similarity	0.6726	NPC100863
Remote Similarity	0.6725	NPC471561
Remote Similarity	0.6723	NPC10653
Remote Similarity	0.6723	NPC318525
Remote Similarity	0.6712	NPC473569
Remote Similarity	0.6712	NPC473008
Remote Similarity	0.6711	NPC471489
Remote Similarity	0.671	NPC159815
Remote Similarity	0.671	NPC470482
Remote Similarity	0.671	NPC472098
Remote Similarity	0.671	NPC470481
Remote Similarity	0.6697	NPC470485
Remote Similarity	0.6696	NPC476651
Remote Similarity	0.6694	NPC304837
Remote Similarity	0.6694	NPC476258
Remote Similarity	0.6681	NPC473449
Remote Similarity	0.6667	NPC67904
Remote Similarity	0.6667	NPC243626
Remote Similarity	0.6667	NPC246140
Remote Similarity	0.6667	NPC311906
Remote Similarity	0.6667	NPC195787
Remote Similarity	0.6653	NPC301501
Remote Similarity	0.6652	NPC71124
Remote Similarity	0.6651	NPC262725
Remote Similarity	0.6639	NPC477397
Remote Similarity	0.6638	NPC96321
Remote Similarity	0.6625	NPC248903
Remote Similarity	0.6624	NPC46259
Remote Similarity	0.6623	NPC471304
Remote Similarity	0.6623	NPC268077
Remote Similarity	0.6622	NPC5374
Remote Similarity	0.661	NPC37957
Remote Similarity	0.661	NPC222046
Remote Similarity	0.6609	NPC100573
Remote Similarity	0.6609	NPC205926
Remote Similarity	0.6609	NPC207873
Remote Similarity	0.6608	NPC52801
Remote Similarity	0.6606	NPC470483
Remote Similarity	0.6598	NPC74216
Remote Similarity	0.6597	NPC71539
Remote Similarity	0.6597	NPC251071
Remote Similarity	0.6597	NPC250960
Remote Similarity	0.6597	NPC148124
Remote Similarity	0.6596	NPC313327
Remote Similarity	0.6594	NPC477161
Remote Similarity	0.6594	NPC472111
Remote Similarity	0.6591	NPC217294
Remote Similarity	0.6587	NPC133609
Remote Similarity	0.6584	NPC139373
Remote Similarity	0.6583	NPC26928
Remote Similarity	0.6583	NPC266994
Remote Similarity	0.6582	NPC472099
Remote Similarity	0.6578	NPC17677
Remote Similarity	0.6573	NPC469451
Remote Similarity	0.6571	NPC154922
Remote Similarity	0.657	NPC223242
Remote Similarity	0.6561	NPC474059
Remote Similarity	0.6561	NPC189079
Remote Similarity	0.6561	NPC174629
Remote Similarity	0.656	NPC120239
Remote Similarity	0.6559	NPC469450
Remote Similarity	0.6557	NPC329631
Remote Similarity	0.6556	NPC470480
Remote Similarity	0.6555	NPC99724
Remote Similarity	0.6555	NPC315498
Remote Similarity	0.6555	NPC230942
Remote Similarity	0.655	NPC473422
Remote Similarity	0.6544	NPC270301
Remote Similarity	0.6535	NPC329982
Remote Similarity	0.6524	NPC82541
Remote Similarity	0.652	NPC329932
Remote Similarity	0.6518	NPC198401
Remote Similarity	0.6516	NPC477186
Remote Similarity	0.6512	NPC129624
Remote Similarity	0.6506	NPC469452
Remote Similarity	0.6506	NPC477395
Remote Similarity	0.6498	NPC39822
Remote Similarity	0.6496	NPC127996
Remote Similarity	0.6494	NPC53344
Remote Similarity	0.6493	NPC254700
Remote Similarity	0.6483	NPC469928
Remote Similarity	0.6476	NPC133470
Remote Similarity	0.6476	NPC289776
Remote Similarity	0.6476	NPC191863
Remote Similarity	0.6473	NPC19175
Remote Similarity	0.6473	NPC231924
Remote Similarity	0.6473	NPC254957
Remote Similarity	0.6471	NPC153923
Remote Similarity	0.6466	NPC90185
Remote Similarity	0.6459	NPC301163
Remote Similarity	0.6457	NPC28510
Remote Similarity	0.6453	NPC146370
Remote Similarity	0.6449	NPC85482
Remote Similarity	0.6446	NPC476436
Remote Similarity	0.6445	NPC478080
Remote Similarity	0.6444	NPC476069
Remote Similarity	0.644	NPC473540
Remote Similarity	0.644	NPC113455
Remote Similarity	0.6438	NPC98197
Remote Similarity	0.6437	NPC291173
Remote Similarity	0.6435	NPC473432
Remote Similarity	0.6435	NPC41216
Remote Similarity	0.6432	NPC193906
Remote Similarity	0.6432	NPC112937
Remote Similarity	0.6432	NPC33507
Remote Similarity	0.6432	NPC23080
Remote Similarity	0.6429	NPC77777
Remote Similarity	0.6429	NPC93653
Remote Similarity	0.6426	NPC264176
Remote Similarity	0.6422	NPC308943
Remote Similarity	0.6422	NPC166169
Remote Similarity	0.6422	NPC198160
Remote Similarity	0.6422	NPC193238
Remote Similarity	0.642	NPC478078
Remote Similarity	0.642	NPC157931
Remote Similarity	0.6413	NPC5630
Remote Similarity	0.6411	NPC131977
Remote Similarity	0.6407	NPC274291
Remote Similarity	0.6407	NPC264166
Remote Similarity	0.6407	NPC165349
Remote Similarity	0.6407	NPC329708
Remote Similarity	0.6407	NPC47059
Remote Similarity	0.6407	NPC118832
Remote Similarity	0.6402	NPC475609
Remote Similarity	0.6398	NPC74562
Remote Similarity	0.6398	NPC316181
Remote Similarity	0.6398	NPC151781
Remote Similarity	0.6396	NPC329731
Remote Similarity	0.6391	NPC1464
Remote Similarity	0.6389	NPC477393
Remote Similarity	0.6388	NPC161804
Remote Similarity	0.6387	NPC195636
Remote Similarity	0.6386	NPC474183
Remote Similarity	0.6383	NPC471532
Remote Similarity	0.6382	NPC476429
Remote Similarity	0.6375	NPC469722
Remote Similarity	0.6371	NPC316297
Remote Similarity	0.6371	NPC314817
Remote Similarity	0.6371	NPC55470
Remote Similarity	0.6371	NPC66191
Remote Similarity	0.6367	NPC470821
Remote Similarity	0.6364	NPC315257
Remote Similarity	0.636	NPC265642
Remote Similarity	0.636	NPC477527
Remote Similarity	0.636	NPC218733
Remote Similarity	0.636	NPC132874
Remote Similarity	0.636	NPC138615
Remote Similarity	0.6356	NPC473105
Remote Similarity	0.6356	NPC116178
Remote Similarity	0.6349	NPC128476
Remote Similarity	0.6349	NPC75179
Remote Similarity	0.6345	NPC184680
Remote Similarity	0.6343	NPC276993
Remote Similarity	0.6343	NPC181138
Remote Similarity	0.6343	NPC210415
Remote Similarity	0.6343	NPC307640
Remote Similarity	0.6343	NPC96901
Remote Similarity	0.6343	NPC293255
Remote Similarity	0.6343	NPC21752
Remote Similarity	0.6343	NPC298851
Remote Similarity	0.6342	NPC244543
Remote Similarity	0.634	NPC269449
Remote Similarity	0.6339	NPC17437
Remote Similarity	0.6339	NPC45389
Remote Similarity	0.6339	NPC477396
Remote Similarity	0.6339	NPC283207
Remote Similarity	0.6338	NPC470069
Remote Similarity	0.6338	NPC52059
Remote Similarity	0.6337	NPC477394
Remote Similarity	0.6335	NPC302235

Drug Structure

NPD7820 OpenBabel08211712032D 45 49 0 0 1 0 0 0 0 0999 V2000 -4.1036 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -3.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -4.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -5.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 -6.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -6.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -7.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -4.1569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -3.0741 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 -0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 -5.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -7.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -3.8172 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 -5.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 41 1 0 0 0 0 6 43 1 0 0 0 0 7 10 2 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 42 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 13 1 1 0 0 0 24 30 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 41 1 0 0 0 0 29 44 1 0 0 0 0 30 34 2 3 0 0 0 30 37 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 31 38 2 0 0 0 0 32 34 1 0 0 0 0 33 14 1 1 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 39 44 2 0 0 0 0 40 44 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	627.30
ALogP	-0.372
MLogP	3.88
XLogP	4.313
HDA	8
HBD	1
Rotatable Bonds	16
TPSA	126.35
RO5 Violation	0