NPASS drugs

Drug Information

Drug ID:	NPD7036
Drug Name:	Benidipine
Molecular Formula:	C28H31N3O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)O[C@@H]1CCCN(C1)Cc1ccccc1)C
Standard InCHI:	InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26?/m1/s1
Standard InCHIKey:	QZVNQOLPLYWLHQ-GEPVFLLWSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7036

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	164
0.1-0.2	834
0.2-0.3	3012
0.3-0.4	9289
0.4-0.5	13833
0.5-0.6	3399
0.6-0.7	341
0.7-0.8	15
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	0.96	NPC36836
High Similarity	0.96	NPC63370
Intermediate Similarity	0.8205	NPC190945
Intermediate Similarity	0.7333	NPC159963
Intermediate Similarity	0.7268	NPC14994
Intermediate Similarity	0.7207	NPC186669
Intermediate Similarity	0.7191	NPC469726
Intermediate Similarity	0.7191	NPC329338
Intermediate Similarity	0.7167	NPC6974
Intermediate Similarity	0.7151	NPC203202
Intermediate Similarity	0.7151	NPC264482
Intermediate Similarity	0.7151	NPC25401
Intermediate Similarity	0.7072	NPC99043
Intermediate Similarity	0.7072	NPC218594
Intermediate Similarity	0.7062	NPC223595
Intermediate Similarity	0.7062	NPC224970
Intermediate Similarity	0.7062	NPC167724
Intermediate Similarity	0.7011	NPC193410
Remote Similarity	0.6971	NPC248117
Remote Similarity	0.6954	NPC123241
Remote Similarity	0.6954	NPC61013
Remote Similarity	0.6932	NPC293458
Remote Similarity	0.6919	NPC97584
Remote Similarity	0.6909	NPC319645
Remote Similarity	0.6905	NPC282578
Remote Similarity	0.6875	NPC474058
Remote Similarity	0.6791	NPC49184
Remote Similarity	0.6758	NPC293255
Remote Similarity	0.6758	NPC298851
Remote Similarity	0.6758	NPC210415
Remote Similarity	0.6758	NPC181138
Remote Similarity	0.6758	NPC21752
Remote Similarity	0.6758	NPC276993
Remote Similarity	0.6737	NPC473298
Remote Similarity	0.672	NPC181928
Remote Similarity	0.6687	NPC314473
Remote Similarity	0.6687	NPC472165
Remote Similarity	0.6684	NPC316405
Remote Similarity	0.6684	NPC470317
Remote Similarity	0.6667	NPC314223
Remote Similarity	0.6648	NPC176983
Remote Similarity	0.6629	NPC36495
Remote Similarity	0.6609	NPC473329
Remote Similarity	0.6598	NPC34717
Remote Similarity	0.6576	NPC177261
Remote Similarity	0.6576	NPC285622
Remote Similarity	0.6576	NPC307640
Remote Similarity	0.6562	NPC313293
Remote Similarity	0.6556	NPC99632
Remote Similarity	0.6556	NPC282339
Remote Similarity	0.6554	NPC161827
Remote Similarity	0.6531	NPC90967
Remote Similarity	0.6517	NPC29285
Remote Similarity	0.6513	NPC220151
Remote Similarity	0.6513	NPC19692
Remote Similarity	0.6474	NPC477556
Remote Similarity	0.6474	NPC471742
Remote Similarity	0.6464	NPC286871
Remote Similarity	0.6463	NPC103605
Remote Similarity	0.6463	NPC81092
Remote Similarity	0.6461	NPC473297
Remote Similarity	0.6457	NPC242000
Remote Similarity	0.6455	NPC288305
Remote Similarity	0.6453	NPC308197
Remote Similarity	0.645	NPC77992
Remote Similarity	0.6448	NPC182131
Remote Similarity	0.6448	NPC472114
Remote Similarity	0.6448	NPC472115
Remote Similarity	0.6444	NPC63210
Remote Similarity	0.6444	NPC148468
Remote Similarity	0.6444	NPC310403
Remote Similarity	0.6444	NPC263709
Remote Similarity	0.6444	NPC97380
Remote Similarity	0.6444	NPC243673
Remote Similarity	0.6442	NPC473837
Remote Similarity	0.644	NPC469460
Remote Similarity	0.644	NPC472209
Remote Similarity	0.644	NPC322621
Remote Similarity	0.6437	NPC473541
Remote Similarity	0.6437	NPC478039
Remote Similarity	0.6436	NPC321211
Remote Similarity	0.6432	NPC199851
Remote Similarity	0.6432	NPC312870
Remote Similarity	0.6432	NPC128265
Remote Similarity	0.6432	NPC294909
Remote Similarity	0.6432	NPC254240
Remote Similarity	0.6429	NPC173295
Remote Similarity	0.6425	NPC469536
Remote Similarity	0.6425	NPC477998
Remote Similarity	0.6421	NPC477159
Remote Similarity	0.6409	NPC201424
Remote Similarity	0.6398	NPC96901
Remote Similarity	0.6396	NPC245916
Remote Similarity	0.6395	NPC475128
Remote Similarity	0.6393	NPC470069
Remote Similarity	0.6393	NPC52059
Remote Similarity	0.6383	NPC476326
Remote Similarity	0.6383	NPC260075
Remote Similarity	0.6374	NPC472121
Remote Similarity	0.6368	NPC1464
Remote Similarity	0.6364	NPC122235
Remote Similarity	0.6359	NPC214960
Remote Similarity	0.6359	NPC279527
Remote Similarity	0.6355	NPC195787
Remote Similarity	0.6355	NPC246140
Remote Similarity	0.6354	NPC52262
Remote Similarity	0.6353	NPC159722
Remote Similarity	0.6349	NPC475094
Remote Similarity	0.6343	NPC223242
Remote Similarity	0.6339	NPC189116
Remote Similarity	0.6339	NPC113056
Remote Similarity	0.6339	NPC138293
Remote Similarity	0.6333	NPC77777
Remote Similarity	0.6324	NPC470971
Remote Similarity	0.6319	NPC225319
Remote Similarity	0.6318	NPC469732
Remote Similarity	0.631	NPC214626
Remote Similarity	0.631	NPC139085
Remote Similarity	0.631	NPC251212
Remote Similarity	0.631	NPC476425
Remote Similarity	0.6308	NPC473008
Remote Similarity	0.6308	NPC5630
Remote Similarity	0.6305	NPC87714
Remote Similarity	0.6303	NPC239990
Remote Similarity	0.6303	NPC152850
Remote Similarity	0.6303	NPC89923
Remote Similarity	0.6303	NPC223590
Remote Similarity	0.6303	NPC105114
Remote Similarity	0.6303	NPC71933
Remote Similarity	0.6298	NPC211525
Remote Similarity	0.6298	NPC153694
Remote Similarity	0.6292	NPC243756
Remote Similarity	0.6286	NPC260194
Remote Similarity	0.6286	NPC471197
Remote Similarity	0.6284	NPC253667
Remote Similarity	0.6284	NPC139373
Remote Similarity	0.6284	NPC35510
Remote Similarity	0.6283	NPC475962
Remote Similarity	0.6275	NPC477161
Remote Similarity	0.6272	NPC474473
Remote Similarity	0.6263	NPC230313
Remote Similarity	0.6257	NPC287358
Remote Similarity	0.6256	NPC471198
Remote Similarity	0.625	NPC218733
Remote Similarity	0.625	NPC138615
Remote Similarity	0.625	NPC132874
Remote Similarity	0.625	NPC265642
Remote Similarity	0.6244	NPC474905
Remote Similarity	0.6243	NPC43477
Remote Similarity	0.6243	NPC471743
Remote Similarity	0.6242	NPC136453
Remote Similarity	0.6235	NPC257490
Remote Similarity	0.6235	NPC314192
Remote Similarity	0.623	NPC309531
Remote Similarity	0.623	NPC472102
Remote Similarity	0.6228	NPC194562
Remote Similarity	0.6228	NPC69496
Remote Similarity	0.6222	NPC478076
Remote Similarity	0.622	NPC226794
Remote Similarity	0.622	NPC472291
Remote Similarity	0.6216	NPC472106
Remote Similarity	0.6215	NPC94602
Remote Similarity	0.6214	NPC285192
Remote Similarity	0.6213	NPC233910
Remote Similarity	0.6213	NPC245836
Remote Similarity	0.6212	NPC471825
Remote Similarity	0.6209	NPC15384
Remote Similarity	0.6209	NPC244425
Remote Similarity	0.6209	NPC195636
Remote Similarity	0.6203	NPC472118
Remote Similarity	0.6198	NPC476428
Remote Similarity	0.6198	NPC472163
Remote Similarity	0.6196	NPC268534
Remote Similarity	0.6196	NPC472117
Remote Similarity	0.6193	NPC203628
Remote Similarity	0.6193	NPC472242
Remote Similarity	0.6193	NPC22476
Remote Similarity	0.619	NPC157311
Remote Similarity	0.6186	NPC259626
Remote Similarity	0.6184	NPC477160
Remote Similarity	0.6183	NPC278887
Remote Similarity	0.6182	NPC470343
Remote Similarity	0.6182	NPC472244
Remote Similarity	0.6181	NPC474121
Remote Similarity	0.6181	NPC21483
Remote Similarity	0.6181	NPC198205
Remote Similarity	0.6175	NPC469461
Remote Similarity	0.6173	NPC102338
Remote Similarity	0.6173	NPC179605
Remote Similarity	0.6173	NPC279385
Remote Similarity	0.6173	NPC111602
Remote Similarity	0.6173	NPC196251
Remote Similarity	0.6173	NPC63199
Remote Similarity	0.6171	NPC131977
Remote Similarity	0.617	NPC318183
Remote Similarity	0.6169	NPC112752
Remote Similarity	0.6169	NPC311054
Remote Similarity	0.6165	NPC478075
Remote Similarity	0.6154	NPC38823
Remote Similarity	0.6154	NPC291759

Drug Structure

NPD7036 OpenBabel08211711352D 38 41 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 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 -1.7321 3.0000 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 6.9282 -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 2.5981 0.5000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 0.8660 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 -1.0000 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 -0.8660 -1.5000 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 0.8660 0.5000 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 2.5981 -1.5000 0.0000 C 0 0 2 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 -1.0000 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 -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 -1.7321 -1.0000 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 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 24 2 0 0 0 0 18 29 1 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 21 26 1 0 0 0 0 22 31 1 0 0 0 0 23 37 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 27 32 2 0 0 0 0 27 36 1 0 0 0 0 28 33 2 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 31 34 2 0 0 0 0 31 35 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	505.22
ALogP	0.1772
MLogP	3.55
XLogP	7.214
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	111.01
RO5 Violation	1