NPASS drugs

Drug Information

Drug ID:	NPD7124
Drug Name:	Gallopamil
Molecular Formula:	C28H40N2O5
Canonical SMILES:	COc1ccc(cc1OC)CCN(CCCC(c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C
Standard InCHI:	InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3
Standard InCHIKey:	XQLWNAFCTODIRK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7124

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	212
0.1-0.2	1119
0.2-0.3	3365
0.3-0.4	9539
0.4-0.5	3329
0.5-0.6	7145
0.6-0.7	4872
0.7-0.8	1294
0.8-0.85	11
0.85-0.9	0
0.9-0.95	4
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
High Similarity	0.9412	NPC167944
High Similarity	0.9412	NPC42793
High Similarity	0.9412	NPC231884
High Similarity	0.9007	NPC323204
Intermediate Similarity	0.8446	NPC473934
Intermediate Similarity	0.8382	NPC477886
Intermediate Similarity	0.8298	NPC262641
Intermediate Similarity	0.8162	NPC475961
Intermediate Similarity	0.8162	NPC254625
Intermediate Similarity	0.8156	NPC172403
Intermediate Similarity	0.8138	NPC11147
Intermediate Similarity	0.8117	NPC114124
Intermediate Similarity	0.8071	NPC105513
Intermediate Similarity	0.8065	NPC475557
Intermediate Similarity	0.8029	NPC15805
Intermediate Similarity	0.7987	NPC188163
Intermediate Similarity	0.7987	NPC213206
Intermediate Similarity	0.7987	NPC474915
Intermediate Similarity	0.7987	NPC328750
Intermediate Similarity	0.7973	NPC296898
Intermediate Similarity	0.7958	NPC186845
Intermediate Similarity	0.7958	NPC9891
Intermediate Similarity	0.7958	NPC50683
Intermediate Similarity	0.7958	NPC285725
Intermediate Similarity	0.7958	NPC112571
Intermediate Similarity	0.7958	NPC88297
Intermediate Similarity	0.7941	NPC123948
Intermediate Similarity	0.7931	NPC118419
Intermediate Similarity	0.7919	NPC314682
Intermediate Similarity	0.7914	NPC472596
Intermediate Similarity	0.7902	NPC291847
Intermediate Similarity	0.7902	NPC202904
Intermediate Similarity	0.7902	NPC189248
Intermediate Similarity	0.7902	NPC127587
Intermediate Similarity	0.7872	NPC233526
Intermediate Similarity	0.7872	NPC282496
Intermediate Similarity	0.7866	NPC76682
Intermediate Similarity	0.7866	NPC276890
Intermediate Similarity	0.7866	NPC227060
Intermediate Similarity	0.7866	NPC198498
Intermediate Similarity	0.7866	NPC10908
Intermediate Similarity	0.7866	NPC317439
Intermediate Similarity	0.7866	NPC115284
Intermediate Similarity	0.7866	NPC317145
Intermediate Similarity	0.7866	NPC63646
Intermediate Similarity	0.7847	NPC222127
Intermediate Similarity	0.7847	NPC207702
Intermediate Similarity	0.7847	NPC82862
Intermediate Similarity	0.7847	NPC283114
Intermediate Similarity	0.7847	NPC149008
Intermediate Similarity	0.784	NPC264850
Intermediate Similarity	0.784	NPC13916
Intermediate Similarity	0.7832	NPC76451
Intermediate Similarity	0.7821	NPC127402
Intermediate Similarity	0.7818	NPC129518
Intermediate Similarity	0.7818	NPC41376
Intermediate Similarity	0.7818	NPC251580
Intermediate Similarity	0.7818	NPC12424
Intermediate Similarity	0.7806	NPC211296
Intermediate Similarity	0.7801	NPC261661
Intermediate Similarity	0.7801	NPC298486
Intermediate Similarity	0.7799	NPC129603
Intermediate Similarity	0.7793	NPC160193
Intermediate Similarity	0.7785	NPC214036
Intermediate Similarity	0.7785	NPC113236
Intermediate Similarity	0.7778	NPC110337
Intermediate Similarity	0.7778	NPC24465
Intermediate Similarity	0.7778	NPC473092
Intermediate Similarity	0.7778	NPC8050
Intermediate Similarity	0.7778	NPC473093
Intermediate Similarity	0.7763	NPC136860
Intermediate Similarity	0.7763	NPC476567
Intermediate Similarity	0.7763	NPC128019
Intermediate Similarity	0.7762	NPC193544
Intermediate Similarity	0.7762	NPC208950
Intermediate Similarity	0.7762	NPC472093
Intermediate Similarity	0.7762	NPC116907
Intermediate Similarity	0.7762	NPC298757
Intermediate Similarity	0.7762	NPC203133
Intermediate Similarity	0.7762	NPC251855
Intermediate Similarity	0.7762	NPC233410
Intermediate Similarity	0.7762	NPC57490
Intermediate Similarity	0.7762	NPC17943
Intermediate Similarity	0.7762	NPC117214
Intermediate Similarity	0.7762	NPC475169
Intermediate Similarity	0.7762	NPC105925
Intermediate Similarity	0.7762	NPC221077
Intermediate Similarity	0.7744	NPC83198
Intermediate Similarity	0.7744	NPC204908
Intermediate Similarity	0.7744	NPC473748
Intermediate Similarity	0.7742	NPC37144
Intermediate Similarity	0.7742	NPC59907
Intermediate Similarity	0.7742	NPC7467
Intermediate Similarity	0.774	NPC470624
Intermediate Similarity	0.774	NPC237169
Intermediate Similarity	0.774	NPC192687
Intermediate Similarity	0.774	NPC224157
Intermediate Similarity	0.7725	NPC293093
Intermediate Similarity	0.7724	NPC54321
Intermediate Similarity	0.7724	NPC328682
Intermediate Similarity	0.7724	NPC281864
Intermediate Similarity	0.7721	NPC204120
Intermediate Similarity	0.7721	NPC165106
Intermediate Similarity	0.7708	NPC301713
Intermediate Similarity	0.7708	NPC223953
Intermediate Similarity	0.7707	NPC218575
Intermediate Similarity	0.7697	NPC75958
Intermediate Similarity	0.7687	NPC141493
Intermediate Similarity	0.7687	NPC192255
Intermediate Similarity	0.7687	NPC474017
Intermediate Similarity	0.7687	NPC184928
Intermediate Similarity	0.7681	NPC9341
Intermediate Similarity	0.7681	NPC81067
Intermediate Similarity	0.7677	NPC51957
Intermediate Similarity	0.7677	NPC16107
Intermediate Similarity	0.7677	NPC106295
Intermediate Similarity	0.7677	NPC476144
Intermediate Similarity	0.7677	NPC210437
Intermediate Similarity	0.7673	NPC107602
Intermediate Similarity	0.7673	NPC123323
Intermediate Similarity	0.7671	NPC190144
Intermediate Similarity	0.7669	NPC180306
Intermediate Similarity	0.7667	NPC193528
Intermediate Similarity	0.7662	NPC185838
Intermediate Similarity	0.766	NPC166759
Intermediate Similarity	0.7655	NPC124452
Intermediate Similarity	0.7655	NPC293054
Intermediate Similarity	0.7655	NPC242032
Intermediate Similarity	0.7655	NPC282000
Intermediate Similarity	0.7655	NPC246620
Intermediate Similarity	0.7655	NPC82679
Intermediate Similarity	0.7655	NPC169474
Intermediate Similarity	0.7655	NPC74817
Intermediate Similarity	0.7655	NPC471986
Intermediate Similarity	0.7655	NPC324112
Intermediate Similarity	0.7655	NPC159968
Intermediate Similarity	0.7655	NPC236791
Intermediate Similarity	0.7654	NPC247251
Intermediate Similarity	0.7635	NPC6451
Intermediate Similarity	0.7635	NPC102256
Intermediate Similarity	0.7633	NPC243454
Intermediate Similarity	0.7633	NPC475479
Intermediate Similarity	0.7628	NPC147390
Intermediate Similarity	0.7628	NPC475959
Intermediate Similarity	0.7628	NPC476571
Intermediate Similarity	0.7628	NPC428
Intermediate Similarity	0.7628	NPC246587
Intermediate Similarity	0.7628	NPC135538
Intermediate Similarity	0.7628	NPC24233
Intermediate Similarity	0.7625	NPC323443
Intermediate Similarity	0.7625	NPC180756
Intermediate Similarity	0.7622	NPC136319
Intermediate Similarity	0.7622	NPC197757
Intermediate Similarity	0.7622	NPC228922
Intermediate Similarity	0.7619	NPC126836
Intermediate Similarity	0.7609	NPC473264
Intermediate Similarity	0.7609	NPC475815
Intermediate Similarity	0.7609	NPC47194
Intermediate Similarity	0.7606	NPC312713
Intermediate Similarity	0.7606	NPC57268
Intermediate Similarity	0.7606	NPC126935
Intermediate Similarity	0.7606	NPC216929
Intermediate Similarity	0.7606	NPC172676
Intermediate Similarity	0.7606	NPC65933
Intermediate Similarity	0.7605	NPC232386
Intermediate Similarity	0.7605	NPC152680
Intermediate Similarity	0.7605	NPC190783
Intermediate Similarity	0.7603	NPC154866
Intermediate Similarity	0.7603	NPC470213
Intermediate Similarity	0.7603	NPC206615
Intermediate Similarity	0.7603	NPC31707
Intermediate Similarity	0.7603	NPC186843
Intermediate Similarity	0.7603	NPC98631
Intermediate Similarity	0.7589	NPC474565
Intermediate Similarity	0.7589	NPC321133
Intermediate Similarity	0.7588	NPC286119
Intermediate Similarity	0.7588	NPC195538
Intermediate Similarity	0.7588	NPC239584
Intermediate Similarity	0.7586	NPC214406
Intermediate Similarity	0.7586	NPC18924
Intermediate Similarity	0.7586	NPC103823
Intermediate Similarity	0.7586	NPC28730
Intermediate Similarity	0.7586	NPC44748
Intermediate Similarity	0.7586	NPC223136
Intermediate Similarity	0.7586	NPC78974
Intermediate Similarity	0.7584	NPC158331
Intermediate Similarity	0.7584	NPC136750
Intermediate Similarity	0.7584	NPC196937
Intermediate Similarity	0.7584	NPC266848
Intermediate Similarity	0.7578	NPC476572
Intermediate Similarity	0.7578	NPC315707
Intermediate Similarity	0.7578	NPC65490
Intermediate Similarity	0.7578	NPC78359
Intermediate Similarity	0.7578	NPC148014
Intermediate Similarity	0.7578	NPC40389
Intermediate Similarity	0.7576	NPC204947
Intermediate Similarity	0.7574	NPC203924
Intermediate Similarity	0.7569	NPC121783
Intermediate Similarity	0.7569	NPC206487
Intermediate Similarity	0.7569	NPC5796

Drug Structure

NPD7124 OpenBabel08211711362D 35 36 0 0 1 0 0 0 0 0999 V2000 1.5000 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 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 -7.7942 2.5000 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 1.7321 -1.0000 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 -0.8660 4.5000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 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 0.0000 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 20 1 0 0 0 0 2 20 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 28 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 28 1 0 0 0 0 19 29 3 0 0 0 0 20 28 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000672; DCL000024; DNC000935
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1234
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.29
ALogP	0.1475
MLogP	3.77
XLogP	4.266
HDA	2
HBD	0
Rotatable Bonds	22
TPSA	73.18
RO5 Violation	1