NPASS drugs

Drug Information

Drug ID:	NPD3399
Drug Name:	Aranidipine
Molecular Formula:	C19H20N2O7
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OCC(=O)C)C
Standard InCHI:	InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3
Standard InCHIKey:	NCUCGYYHUFIYNU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3399

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	147
0.1-0.2	877
0.2-0.3	3146
0.3-0.4	8612
0.4-0.5	15051
0.5-0.6	2810
0.6-0.7	224
0.7-0.8	20
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	0.9504	NPC190945
Intermediate Similarity	0.8387	NPC36836
Intermediate Similarity	0.8387	NPC63370
Intermediate Similarity	0.7384	NPC186669
Intermediate Similarity	0.7368	NPC329338
Intermediate Similarity	0.7368	NPC469726
Intermediate Similarity	0.7305	NPC293458
Intermediate Similarity	0.7235	NPC167724
Intermediate Similarity	0.7235	NPC223595
Intermediate Similarity	0.7235	NPC224970
Intermediate Similarity	0.7229	NPC123241
Intermediate Similarity	0.7188	NPC282578
Intermediate Similarity	0.7175	NPC97584
Intermediate Similarity	0.7143	NPC6974
Intermediate Similarity	0.7126	NPC203202
Intermediate Similarity	0.7126	NPC264482
Intermediate Similarity	0.7083	NPC193410
Intermediate Similarity	0.7078	NPC314473
Intermediate Similarity	0.7045	NPC99043
Intermediate Similarity	0.7045	NPC218594
Intermediate Similarity	0.7041	NPC474058
Intermediate Similarity	0.7041	NPC248117
Intermediate Similarity	0.7024	NPC61013
Remote Similarity	0.6981	NPC319645
Remote Similarity	0.6961	NPC14994
Remote Similarity	0.6948	NPC122235
Remote Similarity	0.6927	NPC159963
Remote Similarity	0.6863	NPC472165
Remote Similarity	0.6851	NPC49184
Remote Similarity	0.6797	NPC226794
Remote Similarity	0.6757	NPC25401
Remote Similarity	0.6723	NPC298851
Remote Similarity	0.6723	NPC293255
Remote Similarity	0.6723	NPC21752
Remote Similarity	0.6723	NPC210415
Remote Similarity	0.6723	NPC181138
Remote Similarity	0.6723	NPC276993
Remote Similarity	0.671	NPC314278
Remote Similarity	0.6706	NPC161827
Remote Similarity	0.6689	NPC472164
Remote Similarity	0.6686	NPC36495
Remote Similarity	0.6646	NPC316746
Remote Similarity	0.6645	NPC279385
Remote Similarity	0.6645	NPC179605
Remote Similarity	0.6629	NPC470069
Remote Similarity	0.6629	NPC52059
Remote Similarity	0.6627	NPC472242
Remote Similarity	0.6609	NPC472121
Remote Similarity	0.6607	NPC242000
Remote Similarity	0.6605	NPC159722
Remote Similarity	0.6601	NPC103292
Remote Similarity	0.659	NPC263709
Remote Similarity	0.659	NPC310403
Remote Similarity	0.659	NPC243673
Remote Similarity	0.659	NPC97380
Remote Similarity	0.659	NPC63210
Remote Similarity	0.659	NPC148468
Remote Similarity	0.6584	NPC173295
Remote Similarity	0.6558	NPC39818
Remote Similarity	0.6506	NPC308197
Remote Similarity	0.6497	NPC214960
Remote Similarity	0.6497	NPC279527
Remote Similarity	0.6478	NPC194562
Remote Similarity	0.6474	NPC19692
Remote Similarity	0.6474	NPC220151
Remote Similarity	0.6471	NPC473329
Remote Similarity	0.6471	NPC316405
Remote Similarity	0.6461	NPC470971
Remote Similarity	0.6446	NPC472241
Remote Similarity	0.6444	NPC285622
Remote Similarity	0.6437	NPC211525
Remote Similarity	0.6437	NPC153694
Remote Similarity	0.6436	NPC5630
Remote Similarity	0.6433	NPC474926
Remote Similarity	0.6429	NPC87714
Remote Similarity	0.642	NPC176983
Remote Similarity	0.642	NPC286871
Remote Similarity	0.6416	NPC114808
Remote Similarity	0.6402	NPC203628
Remote Similarity	0.6402	NPC22476
Remote Similarity	0.6369	NPC317758
Remote Similarity	0.6354	NPC191310
Remote Similarity	0.6354	NPC307640
Remote Similarity	0.6352	NPC307437
Remote Similarity	0.6352	NPC58827
Remote Similarity	0.6352	NPC72473
Remote Similarity	0.6337	NPC314223
Remote Similarity	0.6329	NPC470343
Remote Similarity	0.6329	NPC325013
Remote Similarity	0.6329	NPC472244
Remote Similarity	0.6328	NPC282339
Remote Similarity	0.6328	NPC99632
Remote Similarity	0.6327	NPC172170
Remote Similarity	0.6325	NPC472243
Remote Similarity	0.6324	NPC472163
Remote Similarity	0.6324	NPC288305
Remote Similarity	0.6323	NPC150323
Remote Similarity	0.6322	NPC473297
Remote Similarity	0.6313	NPC477161
Remote Similarity	0.631	NPC469460
Remote Similarity	0.6294	NPC478039
Remote Similarity	0.6276	NPC469732
Remote Similarity	0.6276	NPC232600
Remote Similarity	0.6273	NPC477432
Remote Similarity	0.6269	NPC245916
Remote Similarity	0.6269	NPC303214
Remote Similarity	0.6263	NPC473298
Remote Similarity	0.6258	NPC291962
Remote Similarity	0.6258	NPC177684
Remote Similarity	0.625	NPC113946
Remote Similarity	0.6243	NPC181928
Remote Similarity	0.6236	NPC253667
Remote Similarity	0.6236	NPC35510
Remote Similarity	0.6228	NPC242933
Remote Similarity	0.6226	NPC205946
Remote Similarity	0.6224	NPC312870
Remote Similarity	0.6224	NPC294909
Remote Similarity	0.6224	NPC199851
Remote Similarity	0.6224	NPC254240
Remote Similarity	0.6224	NPC128265
Remote Similarity	0.6223	NPC52262
Remote Similarity	0.6223	NPC472209
Remote Similarity	0.622	NPC253476
Remote Similarity	0.6218	NPC476257
Remote Similarity	0.6218	NPC21483
Remote Similarity	0.6218	NPC258531
Remote Similarity	0.6218	NPC476256
Remote Similarity	0.6218	NPC476206
Remote Similarity	0.6218	NPC476205
Remote Similarity	0.6218	NPC259791
Remote Similarity	0.6218	NPC161956
Remote Similarity	0.6218	NPC476212
Remote Similarity	0.6218	NPC476129
Remote Similarity	0.6218	NPC130931
Remote Similarity	0.6218	NPC112373
Remote Similarity	0.6218	NPC476207
Remote Similarity	0.6218	NPC198205
Remote Similarity	0.6214	NPC77777
Remote Similarity	0.6205	NPC112752
Remote Similarity	0.6205	NPC265642
Remote Similarity	0.6205	NPC138615
Remote Similarity	0.6205	NPC132874
Remote Similarity	0.6205	NPC311054
Remote Similarity	0.6205	NPC218733
Remote Similarity	0.6193	NPC29285
Remote Similarity	0.619	NPC316202
Remote Similarity	0.6188	NPC25961
Remote Similarity	0.6186	NPC476218
Remote Similarity	0.6186	NPC108804
Remote Similarity	0.6186	NPC472293
Remote Similarity	0.618	NPC315368
Remote Similarity	0.6175	NPC96901
Remote Similarity	0.6175	NPC177261
Remote Similarity	0.6173	NPC472245
Remote Similarity	0.6173	NPC472296
Remote Similarity	0.6173	NPC280807
Remote Similarity	0.6173	NPC472297
Remote Similarity	0.6173	NPC314431
Remote Similarity	0.6171	NPC478076
Remote Similarity	0.6164	NPC192533
Remote Similarity	0.6162	NPC476326
Remote Similarity	0.6162	NPC260075
Remote Similarity	0.6162	NPC1464
Remote Similarity	0.6154	NPC472118
Remote Similarity	0.6154	NPC198390
Remote Similarity	0.6144	NPC205652
Remote Similarity	0.6141	NPC13367
Remote Similarity	0.614	NPC477556
Remote Similarity	0.6139	NPC268534
Remote Similarity	0.6134	NPC474121
Remote Similarity	0.6134	NPC34717
Remote Similarity	0.6133	NPC472114
Remote Similarity	0.6133	NPC472115
Remote Similarity	0.6131	NPC315051
Remote Similarity	0.6126	NPC284706
Remote Similarity	0.6126	NPC196251
Remote Similarity	0.6126	NPC63199
Remote Similarity	0.6126	NPC102338
Remote Similarity	0.6126	NPC111602
Remote Similarity	0.6122	NPC100863
Remote Similarity	0.612	NPC292265
Remote Similarity	0.6118	NPC314287
Remote Similarity	0.6117	NPC470317
Remote Similarity	0.6114	NPC472292
Remote Similarity	0.6111	NPC136573
Remote Similarity	0.6111	NPC101372
Remote Similarity	0.6111	NPC176371
Remote Similarity	0.6111	NPC81092
Remote Similarity	0.6111	NPC103605
Remote Similarity	0.6111	NPC209389
Remote Similarity	0.6108	NPC287358
Remote Similarity	0.6105	NPC470579
Remote Similarity	0.61	NPC475147
Remote Similarity	0.6096	NPC11149
Remote Similarity	0.6095	NPC43477
Remote Similarity	0.6094	NPC473008
Remote Similarity	0.6091	NPC90358
Remote Similarity	0.6091	NPC107828
Remote Similarity	0.6089	NPC472102
Remote Similarity	0.6089	NPC309531

Drug Structure

NPD3399 OpenBabel08211703112D 29 30 0 0 1 0 0 0 0 0999 V2000 -0.7873 -4.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 2.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -0.4545 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 0.7873 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 0.9091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -0.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -2.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -1.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 2.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 1.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 22 2 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 21 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09229
ChEMBL	CHEMBL2104030
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01562
PubChem CID
ChEBI	31232
CAS Number	86780-90-7

Drug Properties

Molecular Weight	388.13
ALogP	0.2999
MLogP	2.56
XLogP	3.557
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	124.84
RO5 Violation	0