NPASS drugs

Drug Information

Drug ID:	NPD6770
Drug Name:	Barnidipine
Molecular Formula:	C27H29N3O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C
Standard InCHI:	InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1
Standard InCHIKey:	VXMOONUMYLCFJD-DHLKQENFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6770

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	282
0.1-0.2	1432
0.2-0.3	6764
0.3-0.4	9653
0.4-0.5	9363
0.5-0.6	1811
0.6-0.7	1326
0.7-0.8	258
0.8-0.85	1
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	0.8028	NPC477979
Intermediate Similarity	0.799	NPC191310
Intermediate Similarity	0.7943	NPC132539
Intermediate Similarity	0.7897	NPC472291
Intermediate Similarity	0.787	NPC312645
Intermediate Similarity	0.7854	NPC220151
Intermediate Similarity	0.7854	NPC19692
Intermediate Similarity	0.7837	NPC199851
Intermediate Similarity	0.7837	NPC128265
Intermediate Similarity	0.7837	NPC254240
Intermediate Similarity	0.7837	NPC312870
Intermediate Similarity	0.7837	NPC294909
Intermediate Similarity	0.7772	NPC160381
Intermediate Similarity	0.7767	NPC118940
Intermediate Similarity	0.7756	NPC55493
Intermediate Similarity	0.7731	NPC89508
Intermediate Similarity	0.7718	NPC81802
Intermediate Similarity	0.7718	NPC247735
Intermediate Similarity	0.7718	NPC472210
Intermediate Similarity	0.7718	NPC269886
Intermediate Similarity	0.7718	NPC472295
Intermediate Similarity	0.7696	NPC196251
Intermediate Similarity	0.7696	NPC102338
Intermediate Similarity	0.7696	NPC111602
Intermediate Similarity	0.7696	NPC63199
Intermediate Similarity	0.7674	NPC123839
Intermediate Similarity	0.7667	NPC214428
Intermediate Similarity	0.7653	NPC313345
Intermediate Similarity	0.7653	NPC313796
Intermediate Similarity	0.7653	NPC314855
Intermediate Similarity	0.7653	NPC315638
Intermediate Similarity	0.7653	NPC277350
Intermediate Similarity	0.7644	NPC245916
Intermediate Similarity	0.7623	NPC21638
Intermediate Similarity	0.7617	NPC315545
Intermediate Similarity	0.7617	NPC314297
Intermediate Similarity	0.7596	NPC474121
Intermediate Similarity	0.7593	NPC314834
Intermediate Similarity	0.7581	NPC266249
Intermediate Similarity	0.758	NPC152768
Intermediate Similarity	0.758	NPC148183
Intermediate Similarity	0.758	NPC36405
Intermediate Similarity	0.756	NPC472293
Intermediate Similarity	0.7559	NPC165599
Intermediate Similarity	0.7536	NPC138370
Intermediate Similarity	0.7536	NPC472297
Intermediate Similarity	0.7536	NPC472296
Intermediate Similarity	0.7533	NPC474688
Intermediate Similarity	0.7522	NPC33949
Intermediate Similarity	0.7512	NPC162730
Intermediate Similarity	0.7489	NPC221100
Intermediate Similarity	0.7489	NPC234078
Intermediate Similarity	0.7488	NPC329858
Intermediate Similarity	0.7478	NPC57453
Intermediate Similarity	0.7465	NPC471944
Intermediate Similarity	0.7454	NPC244741
Intermediate Similarity	0.7453	NPC241024
Intermediate Similarity	0.7453	NPC103361
Intermediate Similarity	0.7453	NPC123395
Intermediate Similarity	0.7442	NPC314648
Intermediate Similarity	0.743	NPC474116
Intermediate Similarity	0.7429	NPC135950
Intermediate Similarity	0.7424	NPC475720
Intermediate Similarity	0.7424	NPC474192
Intermediate Similarity	0.7416	NPC472113
Intermediate Similarity	0.7416	NPC472292
Intermediate Similarity	0.7404	NPC314333
Intermediate Similarity	0.7404	NPC472112
Intermediate Similarity	0.7399	NPC52254
Intermediate Similarity	0.7393	NPC472116
Intermediate Similarity	0.7382	NPC475816
Intermediate Similarity	0.738	NPC474701
Intermediate Similarity	0.7379	NPC282103
Intermediate Similarity	0.7378	NPC477788
Intermediate Similarity	0.7366	NPC472099
Intermediate Similarity	0.7364	NPC475778
Intermediate Similarity	0.7364	NPC473493
Intermediate Similarity	0.7358	NPC141454
Intermediate Similarity	0.7354	NPC82070
Intermediate Similarity	0.7354	NPC473041
Intermediate Similarity	0.7354	NPC96321
Intermediate Similarity	0.7353	NPC469896
Intermediate Similarity	0.7352	NPC234999
Intermediate Similarity	0.735	NPC475844
Intermediate Similarity	0.7345	NPC475271
Intermediate Similarity	0.7325	NPC478078
Intermediate Similarity	0.7316	NPC473105
Intermediate Similarity	0.7311	NPC102592
Intermediate Similarity	0.7311	NPC79356
Intermediate Similarity	0.7301	NPC144452
Intermediate Similarity	0.7294	NPC4687
Intermediate Similarity	0.7294	NPC243850
Intermediate Similarity	0.7293	NPC311906
Intermediate Similarity	0.7291	NPC84347
Intermediate Similarity	0.7281	NPC185742
Intermediate Similarity	0.7281	NPC475847
Intermediate Similarity	0.7273	NPC175474
Intermediate Similarity	0.7269	NPC250807
Intermediate Similarity	0.7269	NPC229893
Intermediate Similarity	0.7269	NPC57797
Intermediate Similarity	0.7265	NPC85702
Intermediate Similarity	0.726	NPC39679
Intermediate Similarity	0.7257	NPC280799
Intermediate Similarity	0.7252	NPC39500
Intermediate Similarity	0.7249	NPC477787
Intermediate Similarity	0.7249	NPC328186
Intermediate Similarity	0.7249	NPC228377
Intermediate Similarity	0.7249	NPC122968
Intermediate Similarity	0.7248	NPC300156
Intermediate Similarity	0.7245	NPC36836
Intermediate Similarity	0.7245	NPC63370
Intermediate Similarity	0.7243	NPC67288
Intermediate Similarity	0.7237	NPC473850
Intermediate Similarity	0.7235	NPC317572
Intermediate Similarity	0.7229	NPC316841
Intermediate Similarity	0.7229	NPC260434
Intermediate Similarity	0.7228	NPC249614
Intermediate Similarity	0.7217	NPC66777
Intermediate Similarity	0.7217	NPC274640
Intermediate Similarity	0.7217	NPC471762
Intermediate Similarity	0.7217	NPC192306
Intermediate Similarity	0.7212	NPC323969
Intermediate Similarity	0.7202	NPC478083
Intermediate Similarity	0.7193	NPC51388
Intermediate Similarity	0.719	NPC221873
Intermediate Similarity	0.7188	NPC469928
Intermediate Similarity	0.7188	NPC476114
Intermediate Similarity	0.7188	NPC330009
Intermediate Similarity	0.7184	NPC191489
Intermediate Similarity	0.7176	NPC313985
Intermediate Similarity	0.7176	NPC49196
Intermediate Similarity	0.7176	NPC195461
Intermediate Similarity	0.7176	NPC79129
Intermediate Similarity	0.7176	NPC249150
Intermediate Similarity	0.7176	NPC81654
Intermediate Similarity	0.7174	NPC157931
Intermediate Similarity	0.7174	NPC146824
Intermediate Similarity	0.7169	NPC238457
Intermediate Similarity	0.7168	NPC74360
Intermediate Similarity	0.7163	NPC52557
Intermediate Similarity	0.7162	NPC87413
Intermediate Similarity	0.7156	NPC472285
Intermediate Similarity	0.7156	NPC469489
Intermediate Similarity	0.7156	NPC169402
Intermediate Similarity	0.7155	NPC292416
Intermediate Similarity	0.7155	NPC473689
Intermediate Similarity	0.7155	NPC267853
Intermediate Similarity	0.7143	NPC475362
Intermediate Similarity	0.7143	NPC4421
Intermediate Similarity	0.7143	NPC118228
Intermediate Similarity	0.7137	NPC225279
Intermediate Similarity	0.7137	NPC39370
Intermediate Similarity	0.7137	NPC100734
Intermediate Similarity	0.7137	NPC316411
Intermediate Similarity	0.7137	NPC315634
Intermediate Similarity	0.7137	NPC165964
Intermediate Similarity	0.7137	NPC475406
Intermediate Similarity	0.7137	NPC182222
Intermediate Similarity	0.7137	NPC88923
Intermediate Similarity	0.7136	NPC249583
Intermediate Similarity	0.7136	NPC474905
Intermediate Similarity	0.7131	NPC148889
Intermediate Similarity	0.713	NPC473506
Intermediate Similarity	0.713	NPC323551
Intermediate Similarity	0.713	NPC280473
Intermediate Similarity	0.7129	NPC470894
Intermediate Similarity	0.7129	NPC133003
Intermediate Similarity	0.7124	NPC6576
Intermediate Similarity	0.7124	NPC75600
Intermediate Similarity	0.7124	NPC184408
Intermediate Similarity	0.7124	NPC473089
Intermediate Similarity	0.7124	NPC473115
Intermediate Similarity	0.7124	NPC281049
Intermediate Similarity	0.7124	NPC244897
Intermediate Similarity	0.7124	NPC319880
Intermediate Similarity	0.7124	NPC473186
Intermediate Similarity	0.7124	NPC158020
Intermediate Similarity	0.7124	NPC244839
Intermediate Similarity	0.7124	NPC212768
Intermediate Similarity	0.7124	NPC320324
Intermediate Similarity	0.7123	NPC289086
Intermediate Similarity	0.7118	NPC76565
Intermediate Similarity	0.7117	NPC471304
Intermediate Similarity	0.7111	NPC74969
Intermediate Similarity	0.7107	NPC473800
Intermediate Similarity	0.7106	NPC38959
Intermediate Similarity	0.7106	NPC327904
Intermediate Similarity	0.7104	NPC470280
Intermediate Similarity	0.71	NPC475600
Intermediate Similarity	0.71	NPC476110
Intermediate Similarity	0.71	NPC475631
Intermediate Similarity	0.71	NPC87152
Intermediate Similarity	0.7098	NPC51008
Intermediate Similarity	0.7098	NPC41724
Intermediate Similarity	0.7094	NPC284888
Intermediate Similarity	0.7094	NPC237702
Intermediate Similarity	0.7091	NPC45190
Intermediate Similarity	0.7091	NPC82053
Intermediate Similarity	0.7087	NPC475137
Intermediate Similarity	0.7087	NPC475498

Drug Structure

NPD6770 OpenBabel08211710072D 37 40 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 7.2615 2.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2670 2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8493 1.6997 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 5.8603 1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 0.7862 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 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 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 6.0413 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 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 6.4480 0.6817 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 3.4641 0.0000 0.0000 C 0 0 1 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 1 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 5.0468 -0.3364 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 1.7321 -1.0000 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 2.5981 0.5000 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 17 1 0 0 0 0 2 18 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 28 1 0 0 0 0 18 24 2 0 0 0 0 18 28 1 0 0 0 0 21 30 1 0 0 0 0 22 36 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 20 1 1 0 0 0 26 31 2 0 0 0 0 26 35 1 0 0 0 0 27 32 2 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 30 33 2 0 0 0 0 30 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09227
ChEMBL	CHEMBL2103761
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135793
CAS Number	104713-75-9

Drug Properties

Molecular Weight	491.21
ALogP	0.4652
MLogP	3.44
XLogP	6.856
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	114.77
RO5 Violation	1