NPASS drugs

Drug Information

Drug ID:	NPD7432
Drug Name:	Nelivaptan
Molecular Formula:	C30H32ClN3O8S
Canonical SMILES:	COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2[C@@](C1=O)(N1C[C@@H](C[C@H]1C(=O)N(C)C)O)c1ccccc1OC)Cl
Standard InCHI:	InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
Standard InCHIKey:	NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7432

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	341
0.1-0.2	1688
0.2-0.3	8978
0.3-0.4	4804
0.4-0.5	12362
0.5-0.6	2563
0.6-0.7	154
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	0.6653	NPC234772
Remote Similarity	0.6653	NPC470484
Remote Similarity	0.6653	NPC473458
Remote Similarity	0.664	NPC122886
Remote Similarity	0.6571	NPC288110
Remote Similarity	0.6571	NPC219397
Remote Similarity	0.6543	NPC189661
Remote Similarity	0.6537	NPC204970
Remote Similarity	0.652	NPC471513
Remote Similarity	0.6473	NPC477160
Remote Similarity	0.6468	NPC100863
Remote Similarity	0.6461	NPC127996
Remote Similarity	0.6459	NPC49583
Remote Similarity	0.6459	NPC304837
Remote Similarity	0.6459	NPC476258
Remote Similarity	0.6458	NPC478075
Remote Similarity	0.645	NPC474059
Remote Similarity	0.6444	NPC87714
Remote Similarity	0.6437	NPC222046
Remote Similarity	0.6426	NPC148124
Remote Similarity	0.6417	NPC195787
Remote Similarity	0.6417	NPC246140
Remote Similarity	0.6414	NPC138830
Remote Similarity	0.6411	NPC10653
Remote Similarity	0.6411	NPC318525
Remote Similarity	0.6409	NPC113455
Remote Similarity	0.6395	NPC473004
Remote Similarity	0.6389	NPC248903
Remote Similarity	0.6386	NPC329830
Remote Similarity	0.6386	NPC99724
Remote Similarity	0.6371	NPC475609
Remote Similarity	0.6368	NPC470485
Remote Similarity	0.6367	NPC473006
Remote Similarity	0.6357	NPC301501
Remote Similarity	0.6349	NPC26928
Remote Similarity	0.6345	NPC67904
Remote Similarity	0.634	NPC243626
Remote Similarity	0.6336	NPC120239
Remote Similarity	0.6331	NPC77777
Remote Similarity	0.6327	NPC129624
Remote Similarity	0.6322	NPC198160
Remote Similarity	0.6304	NPC476220
Remote Similarity	0.6304	NPC160113
Remote Similarity	0.6301	NPC217903
Remote Similarity	0.6298	NPC471825
Remote Similarity	0.6293	NPC474183
Remote Similarity	0.6292	NPC311357
Remote Similarity	0.6292	NPC473005
Remote Similarity	0.6282	NPC470483
Remote Similarity	0.6266	NPC473460
Remote Similarity	0.6261	NPC99723
Remote Similarity	0.626	NPC116178
Remote Similarity	0.6255	NPC46259
Remote Similarity	0.6245	NPC166169
Remote Similarity	0.624	NPC14339
Remote Similarity	0.6239	NPC174629
Remote Similarity	0.6236	NPC329932
Remote Similarity	0.6235	NPC321166
Remote Similarity	0.6231	NPC151171
Remote Similarity	0.6231	NPC470784
Remote Similarity	0.623	NPC251071
Remote Similarity	0.6226	NPC476429
Remote Similarity	0.6221	NPC469452
Remote Similarity	0.6216	NPC154922
Remote Similarity	0.6216	NPC472120
Remote Similarity	0.6216	NPC472101
Remote Similarity	0.6213	NPC1820
Remote Similarity	0.6211	NPC477397
Remote Similarity	0.6208	NPC127178
Remote Similarity	0.6207	NPC473007
Remote Similarity	0.6203	NPC230313
Remote Similarity	0.62	NPC303658
Remote Similarity	0.6192	NPC184680
Remote Similarity	0.6186	NPC114039
Remote Similarity	0.6186	NPC206109
Remote Similarity	0.6183	NPC232600
Remote Similarity	0.6172	NPC194740
Remote Similarity	0.617	NPC473008
Remote Similarity	0.6169	NPC470785
Remote Similarity	0.6164	NPC302235
Remote Similarity	0.6163	NPC100573
Remote Similarity	0.6163	NPC139373
Remote Similarity	0.6163	NPC207873
Remote Similarity	0.6161	NPC472106
Remote Similarity	0.616	NPC477395
Remote Similarity	0.616	NPC469451
Remote Similarity	0.616	NPC469722
Remote Similarity	0.6157	NPC1464
Remote Similarity	0.6154	NPC21425
Remote Similarity	0.6145	NPC469450
Remote Similarity	0.6143	NPC472117
Remote Similarity	0.6138	NPC471561
Remote Similarity	0.6134	NPC471563
Remote Similarity	0.6129	NPC159815
Remote Similarity	0.6129	NPC477665
Remote Similarity	0.6128	NPC477396
Remote Similarity	0.6125	NPC477527
Remote Similarity	0.6122	NPC212123
Remote Similarity	0.6119	NPC67401
Remote Similarity	0.6118	NPC231924
Remote Similarity	0.6113	NPC477393
Remote Similarity	0.6111	NPC37957
Remote Similarity	0.6111	NPC153923
Remote Similarity	0.6109	NPC308709
Remote Similarity	0.6102	NPC22689
Remote Similarity	0.6102	NPC283207
Remote Similarity	0.6102	NPC105055
Remote Similarity	0.6094	NPC476436
Remote Similarity	0.6085	NPC223242
Remote Similarity	0.6077	NPC323198
Remote Similarity	0.6076	NPC22476
Remote Similarity	0.6069	NPC131977
Remote Similarity	0.6066	NPC207971
Remote Similarity	0.6065	NPC329480
Remote Similarity	0.6057	NPC308943
Remote Similarity	0.6057	NPC323858
Remote Similarity	0.6048	NPC197125
Remote Similarity	0.6043	NPC262725
Remote Similarity	0.6041	NPC473422
Remote Similarity	0.6041	NPC268077
Remote Similarity	0.6034	NPC473569
Remote Similarity	0.6034	NPC39822
Remote Similarity	0.6034	NPC230539
Remote Similarity	0.6034	NPC29531
Remote Similarity	0.6033	NPC5374
Remote Similarity	0.6032	NPC305984
Remote Similarity	0.6032	NPC126556
Remote Similarity	0.6032	NPC205926
Remote Similarity	0.6031	NPC291173
Remote Similarity	0.6027	NPC472102
Remote Similarity	0.6027	NPC309531
Remote Similarity	0.6025	NPC471436
Remote Similarity	0.6025	NPC15987
Remote Similarity	0.6024	NPC295479
Remote Similarity	0.6024	NPC220241
Remote Similarity	0.6024	NPC274268
Remote Similarity	0.6023	NPC475816
Remote Similarity	0.6018	NPC70172
Remote Similarity	0.6017	NPC161804
Remote Similarity	0.6017	NPC80337
Remote Similarity	0.6016	NPC477161
Remote Similarity	0.6016	NPC55470
Remote Similarity	0.6008	NPC475489
Remote Similarity	0.6008	NPC28510
Remote Similarity	0.6008	NPC182853
Remote Similarity	0.6008	NPC314702
Remote Similarity	0.6007	NPC172355
Remote Similarity	0.6	NPC264938
Remote Similarity	0.6	NPC470482
Remote Similarity	0.6	NPC10732
Remote Similarity	0.6	NPC102760
Remote Similarity	0.6	NPC184933
Remote Similarity	0.6	NPC59827
Remote Similarity	0.6	NPC470481
Remote Similarity	0.5992	NPC19175
Remote Similarity	0.5992	NPC71124
Remote Similarity	0.5992	NPC234933
Remote Similarity	0.5991	NPC475094
Remote Similarity	0.5985	NPC74216
Remote Similarity	0.5984	NPC25961
Remote Similarity	0.5984	NPC14390
Remote Similarity	0.5977	NPC71539
Remote Similarity	0.5977	NPC250960
Remote Similarity	0.5976	NPC30749
Remote Similarity	0.5976	NPC477666
Remote Similarity	0.5975	NPC472540
Remote Similarity	0.5975	NPC303214
Remote Similarity	0.5975	NPC472539
Remote Similarity	0.5975	NPC470787
Remote Similarity	0.597	NPC17160
Remote Similarity	0.597	NPC313720
Remote Similarity	0.5969	NPC266994
Remote Similarity	0.5968	NPC475259
Remote Similarity	0.5968	NPC90185
Remote Similarity	0.5968	NPC470491
Remote Similarity	0.5968	NPC195636
Remote Similarity	0.5968	NPC244425
Remote Similarity	0.5968	NPC15384
Remote Similarity	0.5966	NPC208890
Remote Similarity	0.5966	NPC5630
Remote Similarity	0.5966	NPC169716
Remote Similarity	0.5965	NPC33507
Remote Similarity	0.596	NPC82541
Remote Similarity	0.5959	NPC328700
Remote Similarity	0.5959	NPC119818
Remote Similarity	0.5959	NPC202771
Remote Similarity	0.5959	NPC2173
Remote Similarity	0.5951	NPC470490
Remote Similarity	0.595	NPC472541
Remote Similarity	0.595	NPC472542
Remote Similarity	0.5947	NPC285343
Remote Similarity	0.5947	NPC254700
Remote Similarity	0.5945	NPC87560
Remote Similarity	0.5945	NPC134702
Remote Similarity	0.5945	NPC195120
Remote Similarity	0.5945	NPC82056
Remote Similarity	0.5944	NPC469589
Remote Similarity	0.5941	NPC203628
Remote Similarity	0.594	NPC116096
Remote Similarity	0.5938	NPC118189

Drug Structure

NPD7432 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 3.5009 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 5.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 6.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 4.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 5.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 2.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 3.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 2.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 3.4428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 2.0588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4193 4.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 2.4373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7038 3.6645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 0.5065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 2.7376 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 4.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 4.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -1.6628 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 4.1907 5.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 21 2 0 0 0 0 9 25 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 19 35 1 6 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 1 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 32 1 0 0 0 0 28 36 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 37 2 0 0 0 0 30 21 1 1 0 0 0 30 33 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 38 43 2 0 0 0 0 39 43 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001001
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9895468
ChEBI
CAS Number

Drug Properties

Molecular Weight	629.16
ALogP	-2.1172
MLogP	3.33
XLogP	2.567
HDA	8
HBD	1
Rotatable Bonds	16
TPSA	134.3
RO5 Violation	0