NPASS drugs

Drug Information

Drug ID:	NPD7657
Drug Name:	Conivaptan
Molecular Formula:	C32H26N4O2
Canonical SMILES:	Cc1[nH]c2c(n1)CCN(c1c2cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
Standard InCHI:	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
Standard InCHIKey:	IKENVDNFQMCRTR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7657

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	550
0.1-0.2	4436
0.2-0.3	14198
0.3-0.4	7918
0.4-0.5	1667
0.5-0.6	1458
0.6-0.7	618
0.7-0.8	45
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	0.7919	NPC17273
Intermediate Similarity	0.7919	NPC141612
Intermediate Similarity	0.7919	NPC135601
Intermediate Similarity	0.7908	NPC21429
Intermediate Similarity	0.7757	NPC267811
Intermediate Similarity	0.7711	NPC324091
Intermediate Similarity	0.7688	NPC133003
Intermediate Similarity	0.7619	NPC471191
Intermediate Similarity	0.7588	NPC470205
Intermediate Similarity	0.7547	NPC116555
Intermediate Similarity	0.7487	NPC88110
Intermediate Similarity	0.7358	NPC317701
Intermediate Similarity	0.7327	NPC153980
Intermediate Similarity	0.7327	NPC6865
Intermediate Similarity	0.7317	NPC473666
Intermediate Similarity	0.7313	NPC267078
Intermediate Similarity	0.7313	NPC935
Intermediate Similarity	0.7281	NPC72956
Intermediate Similarity	0.7281	NPC474357
Intermediate Similarity	0.725	NPC151635
Intermediate Similarity	0.7236	NPC161861
Intermediate Similarity	0.7236	NPC252572
Intermediate Similarity	0.7193	NPC470323
Intermediate Similarity	0.7171	NPC476341
Intermediate Similarity	0.7171	NPC99939
Intermediate Similarity	0.7171	NPC308931
Intermediate Similarity	0.7169	NPC471193
Intermediate Similarity	0.7169	NPC471194
Intermediate Similarity	0.7158	NPC114209
Intermediate Similarity	0.7149	NPC471192
Intermediate Similarity	0.7143	NPC16659
Intermediate Similarity	0.7122	NPC477003
Intermediate Similarity	0.7109	NPC102592
Intermediate Similarity	0.7109	NPC79356
Intermediate Similarity	0.7094	NPC265710
Intermediate Similarity	0.7081	NPC476460
Intermediate Similarity	0.7077	NPC76982
Intermediate Similarity	0.7073	NPC117027
Intermediate Similarity	0.7064	NPC71238
Intermediate Similarity	0.7044	NPC473380
Intermediate Similarity	0.7044	NPC240088
Intermediate Similarity	0.702	NPC271797
Intermediate Similarity	0.702	NPC21174
Intermediate Similarity	0.7018	NPC243850
Intermediate Similarity	0.7	NPC69843
Remote Similarity	0.6982	NPC282247
Remote Similarity	0.6976	NPC91179
Remote Similarity	0.6974	NPC476297
Remote Similarity	0.6968	NPC54981
Remote Similarity	0.6965	NPC471943
Remote Similarity	0.6963	NPC470440
Remote Similarity	0.6954	NPC300238
Remote Similarity	0.6944	NPC471944
Remote Similarity	0.692	NPC322064
Remote Similarity	0.686	NPC191415
Remote Similarity	0.6854	NPC304203
Remote Similarity	0.6854	NPC326422
Remote Similarity	0.6845	NPC11126
Remote Similarity	0.6844	NPC470732
Remote Similarity	0.6816	NPC115232
Remote Similarity	0.6812	NPC220851
Remote Similarity	0.6802	NPC476219
Remote Similarity	0.68	NPC470203
Remote Similarity	0.68	NPC194881
Remote Similarity	0.6798	NPC323969
Remote Similarity	0.6794	NPC228835
Remote Similarity	0.6792	NPC329858
Remote Similarity	0.6789	NPC63109
Remote Similarity	0.6788	NPC204141
Remote Similarity	0.678	NPC317054
Remote Similarity	0.6773	NPC473376
Remote Similarity	0.677	NPC147983
Remote Similarity	0.677	NPC177996
Remote Similarity	0.6769	NPC474896
Remote Similarity	0.6767	NPC157931
Remote Similarity	0.6767	NPC257851
Remote Similarity	0.6765	NPC472207
Remote Similarity	0.6759	NPC167710
Remote Similarity	0.6756	NPC31700
Remote Similarity	0.675	NPC470204
Remote Similarity	0.6746	NPC102755
Remote Similarity	0.6739	NPC31097
Remote Similarity	0.6738	NPC471762
Remote Similarity	0.6738	NPC66777
Remote Similarity	0.673	NPC94752
Remote Similarity	0.6729	NPC272458
Remote Similarity	0.6728	NPC474389
Remote Similarity	0.6725	NPC272174
Remote Similarity	0.6715	NPC284775
Remote Similarity	0.6714	NPC472112
Remote Similarity	0.6712	NPC477065
Remote Similarity	0.67	NPC56233
Remote Similarity	0.6697	NPC268744
Remote Similarity	0.6697	NPC153123
Remote Similarity	0.6697	NPC201266
Remote Similarity	0.6697	NPC220797
Remote Similarity	0.6697	NPC477004
Remote Similarity	0.6697	NPC474318
Remote Similarity	0.6697	NPC475914
Remote Similarity	0.6696	NPC470731
Remote Similarity	0.6683	NPC478182
Remote Similarity	0.6667	NPC196251
Remote Similarity	0.6667	NPC166209
Remote Similarity	0.6667	NPC111602
Remote Similarity	0.6667	NPC284635
Remote Similarity	0.6667	NPC13456
Remote Similarity	0.6667	NPC269203
Remote Similarity	0.6667	NPC63199
Remote Similarity	0.6667	NPC478186
Remote Similarity	0.6667	NPC102338
Remote Similarity	0.6667	NPC77241
Remote Similarity	0.6652	NPC477979
Remote Similarity	0.6651	NPC472113
Remote Similarity	0.665	NPC71132
Remote Similarity	0.6637	NPC473218
Remote Similarity	0.6637	NPC470702
Remote Similarity	0.6636	NPC314333
Remote Similarity	0.6636	NPC469308
Remote Similarity	0.6635	NPC234987
Remote Similarity	0.6634	NPC214106
Remote Similarity	0.6633	NPC21605
Remote Similarity	0.6632	NPC216159
Remote Similarity	0.6632	NPC473868
Remote Similarity	0.6632	NPC63157
Remote Similarity	0.6624	NPC187145
Remote Similarity	0.662	NPC474180
Remote Similarity	0.662	NPC188821
Remote Similarity	0.662	NPC17059
Remote Similarity	0.6618	NPC293216
Remote Similarity	0.6616	NPC117032
Remote Similarity	0.6608	NPC470703
Remote Similarity	0.6606	NPC134657
Remote Similarity	0.6602	NPC6982
Remote Similarity	0.6601	NPC478184
Remote Similarity	0.6596	NPC156003
Remote Similarity	0.659	NPC19692
Remote Similarity	0.659	NPC220151
Remote Similarity	0.6584	NPC122141
Remote Similarity	0.658	NPC115611
Remote Similarity	0.6574	NPC472292
Remote Similarity	0.6573	NPC160381
Remote Similarity	0.6567	NPC40455
Remote Similarity	0.6567	NPC476817
Remote Similarity	0.656	NPC74619
Remote Similarity	0.656	NPC472293
Remote Similarity	0.6553	NPC476491
Remote Similarity	0.6544	NPC269886
Remote Similarity	0.6544	NPC472295
Remote Similarity	0.6544	NPC247735
Remote Similarity	0.6544	NPC81802
Remote Similarity	0.6544	NPC472210
Remote Similarity	0.654	NPC113626
Remote Similarity	0.6538	NPC469529
Remote Similarity	0.6537	NPC48317
Remote Similarity	0.6537	NPC114637
Remote Similarity	0.6535	NPC293487
Remote Similarity	0.6535	NPC54744
Remote Similarity	0.6532	NPC162730
Remote Similarity	0.653	NPC141454
Remote Similarity	0.653	NPC227582
Remote Similarity	0.6522	NPC477715
Remote Similarity	0.6522	NPC238945
Remote Similarity	0.652	NPC271734
Remote Similarity	0.652	NPC317105
Remote Similarity	0.6516	NPC252338
Remote Similarity	0.6514	NPC294693
Remote Similarity	0.6512	NPC175474
Remote Similarity	0.6507	NPC478157
Remote Similarity	0.6502	NPC171393
Remote Similarity	0.6502	NPC295452
Remote Similarity	0.6502	NPC229173
Remote Similarity	0.65	NPC295021
Remote Similarity	0.65	NPC34837
Remote Similarity	0.65	NPC325903
Remote Similarity	0.65	NPC281094
Remote Similarity	0.6498	NPC471386
Remote Similarity	0.6498	NPC470729
Remote Similarity	0.6498	NPC477176
Remote Similarity	0.6498	NPC47190
Remote Similarity	0.6495	NPC62749
Remote Similarity	0.6495	NPC476527
Remote Similarity	0.6495	NPC238499
Remote Similarity	0.6494	NPC477714
Remote Similarity	0.6493	NPC40530
Remote Similarity	0.6493	NPC314281
Remote Similarity	0.6493	NPC469896
Remote Similarity	0.6492	NPC198988
Remote Similarity	0.6489	NPC54420
Remote Similarity	0.6488	NPC42372
Remote Similarity	0.6485	NPC299594
Remote Similarity	0.6484	NPC128244
Remote Similarity	0.6482	NPC33421
Remote Similarity	0.6471	NPC472297
Remote Similarity	0.6471	NPC237414
Remote Similarity	0.6471	NPC474877
Remote Similarity	0.6471	NPC472296
Remote Similarity	0.6471	NPC74413
Remote Similarity	0.6468	NPC472846
Remote Similarity	0.6462	NPC472861
Remote Similarity	0.6462	NPC470677

Drug Structure

NPD7657 OpenBabel08211712032D 40 45 0 0 0 0 0 0 0 0999 V2000 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3785 3.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 3.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3785 2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 3.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 -0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 -2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 -2.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 -0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -2.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 -1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -1.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 -0.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -2.2715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 0.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -3.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 -1.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 25 2 0 0 0 0 12 26 2 0 0 0 0 13 27 2 0 0 0 0 14 29 2 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 36 1 0 0 0 0 21 33 2 0 0 0 0 21 34 1 0 0 0 0 22 25 1 0 0 0 0 23 32 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 36 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 37 2 0 0 0 0 32 36 1 0 0 0 0 32 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001524; DNC001525; DAP000098
DrugBank	DB00872
ChEMBL	CHEMBL1755
IUPHAR/BPS	2203
PharmaGKB	PA164742939
KEGG Drug	D01236
PubChem CID	151171
ChEBI	681850
CAS Number	210101-16-9

Drug Properties

Molecular Weight	498.21
ALogP	-1.9151
MLogP	4.32
XLogP	9.928
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	78.09
RO5 Violation	1