NPASS drugs

Drug Information

Drug ID:	NPD7940
Drug Name:	Manidipine 6300
Molecular Formula:	C35H38N4O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
Standard InCHIKey:	ANEBWFXPVPTEET-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7940

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	196
0.1-0.2	934
0.2-0.3	3613
0.3-0.4	10587
0.4-0.5	12585
0.5-0.6	2737
0.6-0.7	235
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
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	0.9231	NPC36836
High Similarity	0.9231	NPC63370
Intermediate Similarity	0.7901	NPC190945
Remote Similarity	0.6957	NPC329338
Remote Similarity	0.6957	NPC469726
Remote Similarity	0.6927	NPC474058
Remote Similarity	0.6915	NPC159963
Remote Similarity	0.6882	NPC186669
Remote Similarity	0.6872	NPC193410
Remote Similarity	0.6859	NPC14994
Remote Similarity	0.6845	NPC6974
Remote Similarity	0.6833	NPC248117
Remote Similarity	0.6831	NPC223595
Remote Similarity	0.6831	NPC224970
Remote Similarity	0.6831	NPC167724
Remote Similarity	0.6828	NPC203202
Remote Similarity	0.6828	NPC264482
Remote Similarity	0.6816	NPC123241
Remote Similarity	0.6816	NPC61013
Remote Similarity	0.6788	NPC313293
Remote Similarity	0.6755	NPC99043
Remote Similarity	0.6755	NPC218594
Remote Similarity	0.6753	NPC25401
Remote Similarity	0.6703	NPC293458
Remote Similarity	0.6667	NPC319645
Remote Similarity	0.6649	NPC470317
Remote Similarity	0.6615	NPC97584
Remote Similarity	0.6615	NPC473298
Remote Similarity	0.6598	NPC181928
Remote Similarity	0.6576	NPC189116
Remote Similarity	0.6566	NPC19692
Remote Similarity	0.6566	NPC220151
Remote Similarity	0.6564	NPC316405
Remote Similarity	0.6522	NPC99632
Remote Similarity	0.6522	NPC282339
Remote Similarity	0.6503	NPC36495
Remote Similarity	0.6482	NPC34717
Remote Similarity	0.6477	NPC282578
Remote Similarity	0.6455	NPC307640
Remote Similarity	0.645	NPC245916
Remote Similarity	0.6418	NPC90967
Remote Similarity	0.6417	NPC472115
Remote Similarity	0.6417	NPC472114
Remote Similarity	0.6393	NPC223242
Remote Similarity	0.6389	NPC473329
Remote Similarity	0.6369	NPC254798
Remote Similarity	0.6369	NPC239990
Remote Similarity	0.6369	NPC152850
Remote Similarity	0.6369	NPC89923
Remote Similarity	0.6369	NPC105114
Remote Similarity	0.6369	NPC71933
Remote Similarity	0.6368	NPC276993
Remote Similarity	0.6368	NPC293255
Remote Similarity	0.6368	NPC210415
Remote Similarity	0.6368	NPC298851
Remote Similarity	0.6368	NPC181138
Remote Similarity	0.6368	NPC21752
Remote Similarity	0.6359	NPC471742
Remote Similarity	0.6354	NPC314223
Remote Similarity	0.6347	NPC472165
Remote Similarity	0.6339	NPC161827
Remote Similarity	0.6339	NPC473297
Remote Similarity	0.6338	NPC473837
Remote Similarity	0.6335	NPC139373
Remote Similarity	0.633	NPC182131
Remote Similarity	0.6327	NPC49184
Remote Similarity	0.6324	NPC199851
Remote Similarity	0.6324	NPC312870
Remote Similarity	0.6324	NPC128265
Remote Similarity	0.6324	NPC254240
Remote Similarity	0.6324	NPC294909
Remote Similarity	0.6313	NPC477998
Remote Similarity	0.6313	NPC473541
Remote Similarity	0.631	NPC136453
Remote Similarity	0.6304	NPC469536
Remote Similarity	0.6302	NPC471743
Remote Similarity	0.629	NPC225319
Remote Similarity	0.6284	NPC478076
Remote Similarity	0.6283	NPC177261
Remote Similarity	0.6283	NPC285622
Remote Similarity	0.6279	NPC223590
Remote Similarity	0.6271	NPC475128
Remote Similarity	0.6268	NPC285192
Remote Similarity	0.6262	NPC471197
Remote Similarity	0.6257	NPC176983
Remote Similarity	0.6257	NPC157311
Remote Similarity	0.6257	NPC314473
Remote Similarity	0.6243	NPC474473
Remote Similarity	0.6237	NPC97380
Remote Similarity	0.6237	NPC63210
Remote Similarity	0.6237	NPC310403
Remote Similarity	0.6237	NPC243673
Remote Similarity	0.6237	NPC263709
Remote Similarity	0.6237	NPC148468
Remote Similarity	0.6233	NPC471198
Remote Similarity	0.6231	NPC196251
Remote Similarity	0.6231	NPC111602
Remote Similarity	0.6231	NPC63199
Remote Similarity	0.6231	NPC102338
Remote Similarity	0.6229	NPC77992
Remote Similarity	0.6222	NPC131977
Remote Similarity	0.6221	NPC8761
Remote Similarity	0.6221	NPC44805
Remote Similarity	0.6211	NPC473484
Remote Similarity	0.6207	NPC173295
Remote Similarity	0.6195	NPC301501
Remote Similarity	0.619	NPC52059
Remote Similarity	0.619	NPC470069
Remote Similarity	0.6186	NPC15384
Remote Similarity	0.6186	NPC476326
Remote Similarity	0.6186	NPC244425
Remote Similarity	0.6186	NPC14849
Remote Similarity	0.6183	NPC104345
Remote Similarity	0.6179	NPC471532
Remote Similarity	0.6178	NPC154922
Remote Similarity	0.6178	NPC472118
Remote Similarity	0.6176	NPC162440
Remote Similarity	0.6175	NPC473341
Remote Similarity	0.6175	NPC243756
Remote Similarity	0.617	NPC469741
Remote Similarity	0.617	NPC471051
Remote Similarity	0.617	NPC471053
Remote Similarity	0.617	NPC471052
Remote Similarity	0.6167	NPC469450
Remote Similarity	0.6167	NPC260194
Remote Similarity	0.6167	NPC477556
Remote Similarity	0.6162	NPC52262
Remote Similarity	0.6158	NPC214960
Remote Similarity	0.6158	NPC279527
Remote Similarity	0.6154	NPC242000
Remote Similarity	0.6154	NPC131450
Remote Similarity	0.6154	NPC147298
Remote Similarity	0.6154	NPC182057
Remote Similarity	0.6145	NPC308197
Remote Similarity	0.6136	NPC287358
Remote Similarity	0.6135	NPC469732
Remote Similarity	0.6133	NPC478039
Remote Similarity	0.6129	NPC29285
Remote Similarity	0.6124	NPC329833
Remote Similarity	0.6122	NPC286994
Remote Similarity	0.6117	NPC73644
Remote Similarity	0.6117	NPC201424
Remote Similarity	0.6114	NPC469451
Remote Similarity	0.6114	NPC469452
Remote Similarity	0.6114	NPC96901
Remote Similarity	0.6114	NPC469722
Remote Similarity	0.6114	NPC242269
Remote Similarity	0.6114	NPC476425
Remote Similarity	0.6106	NPC1464
Remote Similarity	0.6103	NPC260075
Remote Similarity	0.6101	NPC140311
Remote Similarity	0.61	NPC229484
Remote Similarity	0.6099	NPC94602
Remote Similarity	0.6096	NPC211525
Remote Similarity	0.6096	NPC153694
Remote Similarity	0.6095	NPC195787
Remote Similarity	0.6095	NPC246140
Remote Similarity	0.6091	NPC473667
Remote Similarity	0.6091	NPC288305
Remote Similarity	0.6089	NPC276430
Remote Similarity	0.6085	NPC286871
Remote Similarity	0.6085	NPC472121
Remote Similarity	0.6083	NPC281049
Remote Similarity	0.6082	NPC328611
Remote Similarity	0.608	NPC322621
Remote Similarity	0.608	NPC472209
Remote Similarity	0.608	NPC469460
Remote Similarity	0.608	NPC259626
Remote Similarity	0.6077	NPC135121
Remote Similarity	0.6071	NPC194671
Remote Similarity	0.6071	NPC269750
Remote Similarity	0.6071	NPC321211
Remote Similarity	0.607	NPC292675
Remote Similarity	0.6068	NPC218733
Remote Similarity	0.6068	NPC132874
Remote Similarity	0.6068	NPC265642
Remote Similarity	0.6068	NPC138615
Remote Similarity	0.6064	NPC154478
Remote Similarity	0.6063	NPC115588
Remote Similarity	0.6062	NPC318183
Remote Similarity	0.6061	NPC477159
Remote Similarity	0.6061	NPC329932
Remote Similarity	0.6061	NPC469831
Remote Similarity	0.6059	NPC472113
Remote Similarity	0.6053	NPC151171
Remote Similarity	0.605	NPC473615
Remote Similarity	0.6048	NPC87714
Remote Similarity	0.6047	NPC103605
Remote Similarity	0.6047	NPC81092
Remote Similarity	0.6047	NPC111428
Remote Similarity	0.6047	NPC122235
Remote Similarity	0.6045	NPC159722
Remote Similarity	0.6043	NPC84317
Remote Similarity	0.6043	NPC113455
Remote Similarity	0.6042	NPC475248
Remote Similarity	0.6042	NPC63047
Remote Similarity	0.604	NPC471196
Remote Similarity	0.604	NPC5630
Remote Similarity	0.604	NPC471195
Remote Similarity	0.6034	NPC43477

Drug Structure

NPD7940 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 4.3301 -2.5000 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -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 6.9282 -4.0000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -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 3 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 44 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 45 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 36 1 0 0 0 0 25 31 2 0 0 0 0 25 36 1 0 0 0 0 26 33 1 0 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 29 39 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 33 38 1 0 0 0 0 34 40 2 0 0 0 0 34 44 1 0 0 0 0 35 41 2 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 39 42 2 0 0 0 0 39 43 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010891
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4008
ChEBI
CAS Number

Drug Properties

Molecular Weight	610.28
ALogP	0.8012
MLogP	4.21
XLogP	9.259
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	114.25
RO5 Violation	2