NPASS drugs

Drug Information

Drug ID:	NPD3436
Drug Name:	Isradipine
Molecular Formula:	C19H21N3O5
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)C(=O)OC(C)C)C
Standard InCHI:	InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
Standard InCHIKey:	HMJIYCCIJYRONP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3436

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	214
0.1-0.2	1019
0.2-0.3	4423
0.3-0.4	12520
0.4-0.5	10113
0.5-0.6	2226
0.6-0.7	358
0.7-0.8	16
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	0.8	NPC190945
Intermediate Similarity	0.7443	NPC36836
Intermediate Similarity	0.7443	NPC63370
Intermediate Similarity	0.7358	NPC220151
Intermediate Similarity	0.7358	NPC19692
Intermediate Similarity	0.7172	NPC128265
Intermediate Similarity	0.7172	NPC199851
Intermediate Similarity	0.7172	NPC312870
Intermediate Similarity	0.7172	NPC254240
Intermediate Similarity	0.7172	NPC294909
Intermediate Similarity	0.7143	NPC245916
Intermediate Similarity	0.701	NPC63199
Intermediate Similarity	0.701	NPC196251
Intermediate Similarity	0.701	NPC102338
Intermediate Similarity	0.701	NPC111602
Intermediate Similarity	0.7005	NPC221100
Intermediate Similarity	0.7005	NPC234078
Remote Similarity	0.6995	NPC313796
Remote Similarity	0.6995	NPC315638
Remote Similarity	0.6995	NPC314855
Remote Similarity	0.6995	NPC313345
Remote Similarity	0.6961	NPC314297
Remote Similarity	0.6961	NPC315545
Remote Similarity	0.6942	NPC314834
Remote Similarity	0.6912	NPC238457
Remote Similarity	0.6895	NPC186669
Remote Similarity	0.6884	NPC472293
Remote Similarity	0.6866	NPC472296
Remote Similarity	0.6866	NPC472297
Remote Similarity	0.6863	NPC314648
Remote Similarity	0.6825	NPC312645
Remote Similarity	0.6818	NPC472292
Remote Similarity	0.6818	NPC472113
Remote Similarity	0.681	NPC477979
Remote Similarity	0.6796	NPC474905
Remote Similarity	0.6792	NPC82070
Remote Similarity	0.678	NPC132539
Remote Similarity	0.6737	NPC191310
Remote Similarity	0.6735	NPC160381
Remote Similarity	0.6734	NPC55493
Remote Similarity	0.6717	NPC472112
Remote Similarity	0.6712	NPC57453
Remote Similarity	0.6702	NPC469726
Remote Similarity	0.6702	NPC329338
Remote Similarity	0.67	NPC81802
Remote Similarity	0.67	NPC472295
Remote Similarity	0.67	NPC247735
Remote Similarity	0.67	NPC472210
Remote Similarity	0.67	NPC269886
Remote Similarity	0.6684	NPC6974
Remote Similarity	0.6682	NPC89508
Remote Similarity	0.6682	NPC472291
Remote Similarity	0.6682	NPC52254
Remote Similarity	0.6667	NPC264482
Remote Similarity	0.6667	NPC175474
Remote Similarity	0.6667	NPC203202
Remote Similarity	0.665	NPC476115
Remote Similarity	0.665	NPC66210
Remote Similarity	0.665	NPC165599
Remote Similarity	0.6649	NPC123241
Remote Similarity	0.6649	NPC469896
Remote Similarity	0.6636	NPC475271
Remote Similarity	0.6634	NPC79356
Remote Similarity	0.6634	NPC102592
Remote Similarity	0.6633	NPC97584
Remote Similarity	0.6632	NPC234987
Remote Similarity	0.6631	NPC293458
Remote Similarity	0.662	NPC476114
Remote Similarity	0.6606	NPC21638
Remote Similarity	0.6598	NPC99043
Remote Similarity	0.6598	NPC218594
Remote Similarity	0.6584	NPC474121
Remote Similarity	0.6579	NPC224970
Remote Similarity	0.6579	NPC223595
Remote Similarity	0.6579	NPC167724
Remote Similarity	0.6578	NPC474058
Remote Similarity	0.6562	NPC293255
Remote Similarity	0.6562	NPC181138
Remote Similarity	0.6562	NPC210415
Remote Similarity	0.6562	NPC298851
Remote Similarity	0.6562	NPC276993
Remote Similarity	0.6562	NPC21752
Remote Similarity	0.6557	NPC118940
Remote Similarity	0.6555	NPC244741
Remote Similarity	0.6548	NPC258480
Remote Similarity	0.6548	NPC472119
Remote Similarity	0.6533	NPC472323
Remote Similarity	0.6524	NPC193410
Remote Similarity	0.652	NPC141454
Remote Similarity	0.6515	NPC472107
Remote Similarity	0.6515	NPC79062
Remote Similarity	0.6508	NPC8104
Remote Similarity	0.6505	NPC313985
Remote Similarity	0.6505	NPC214428
Remote Similarity	0.6505	NPC79129
Remote Similarity	0.6505	NPC195461
Remote Similarity	0.6505	NPC81654
Remote Similarity	0.6505	NPC49196
Remote Similarity	0.6505	NPC249150
Remote Similarity	0.6498	NPC472099
Remote Similarity	0.6497	NPC159963
Remote Similarity	0.6495	NPC84347
Remote Similarity	0.6489	NPC248117
Remote Similarity	0.6488	NPC67288
Remote Similarity	0.6482	NPC90415
Remote Similarity	0.6471	NPC61013
Remote Similarity	0.6468	NPC314333
Remote Similarity	0.6465	NPC148183
Remote Similarity	0.6465	NPC152768
Remote Similarity	0.6462	NPC28848
Remote Similarity	0.6462	NPC14325
Remote Similarity	0.6456	NPC241024
Remote Similarity	0.6452	NPC161827
Remote Similarity	0.645	NPC14994
Remote Similarity	0.6447	NPC113626
Remote Similarity	0.644	NPC470509
Remote Similarity	0.6436	NPC472097
Remote Similarity	0.6429	NPC219336
Remote Similarity	0.6429	NPC277350
Remote Similarity	0.6425	NPC472762
Remote Similarity	0.6418	NPC221873
Remote Similarity	0.6418	NPC61435
Remote Similarity	0.6415	NPC284102
Remote Similarity	0.6414	NPC243058
Remote Similarity	0.6414	NPC143533
Remote Similarity	0.6408	NPC50503
Remote Similarity	0.6408	NPC52557
Remote Similarity	0.6402	NPC244856
Remote Similarity	0.64	NPC62749
Remote Similarity	0.6396	NPC15840
Remote Similarity	0.639	NPC472116
Remote Similarity	0.6385	NPC123839
Remote Similarity	0.6382	NPC203635
Remote Similarity	0.6378	NPC183662
Remote Similarity	0.6378	NPC217372
Remote Similarity	0.6378	NPC15573
Remote Similarity	0.6372	NPC306644
Remote Similarity	0.6372	NPC236424
Remote Similarity	0.6368	NPC473800
Remote Similarity	0.6364	NPC162730
Remote Similarity	0.6364	NPC71037
Remote Similarity	0.6364	NPC474116
Remote Similarity	0.6355	NPC25401
Remote Similarity	0.635	NPC282103
Remote Similarity	0.6349	NPC63210
Remote Similarity	0.6349	NPC97380
Remote Similarity	0.6349	NPC310403
Remote Similarity	0.6349	NPC263709
Remote Similarity	0.6349	NPC148468
Remote Similarity	0.6349	NPC243673
Remote Similarity	0.6343	NPC274842
Remote Similarity	0.6341	NPC202812
Remote Similarity	0.6332	NPC472104
Remote Similarity	0.633	NPC174788
Remote Similarity	0.6327	NPC151635
Remote Similarity	0.6319	NPC282578
Remote Similarity	0.6318	NPC311858
Remote Similarity	0.6318	NPC235684
Remote Similarity	0.6318	NPC2395
Remote Similarity	0.6318	NPC280799
Remote Similarity	0.6308	NPC475165
Remote Similarity	0.6305	NPC329858
Remote Similarity	0.6302	NPC470069
Remote Similarity	0.6302	NPC52059
Remote Similarity	0.63	NPC471742
Remote Similarity	0.6291	NPC266249
Remote Similarity	0.6286	NPC476874
Remote Similarity	0.6283	NPC472121
Remote Similarity	0.6279	NPC250129
Remote Similarity	0.6275	NPC138370
Remote Similarity	0.6274	NPC18661
Remote Similarity	0.6274	NPC300156
Remote Similarity	0.6269	NPC280290
Remote Similarity	0.6269	NPC49184
Remote Similarity	0.6269	NPC473189
Remote Similarity	0.6268	NPC475151
Remote Similarity	0.6263	NPC256268
Remote Similarity	0.6262	NPC181502
Remote Similarity	0.6262	NPC85066
Remote Similarity	0.6262	NPC477548
Remote Similarity	0.6256	NPC6982
Remote Similarity	0.625	NPC271797
Remote Similarity	0.625	NPC306376
Remote Similarity	0.625	NPC473493
Remote Similarity	0.625	NPC472110
Remote Similarity	0.625	NPC264176
Remote Similarity	0.625	NPC139291
Remote Similarity	0.625	NPC472108
Remote Similarity	0.625	NPC472109
Remote Similarity	0.625	NPC21174
Remote Similarity	0.6244	NPC4687
Remote Similarity	0.6239	NPC474688
Remote Similarity	0.6239	NPC36405
Remote Similarity	0.6238	NPC471944
Remote Similarity	0.6233	NPC235885
Remote Similarity	0.6231	NPC91179
Remote Similarity	0.6226	NPC475847
Remote Similarity	0.6226	NPC185742
Remote Similarity	0.6225	NPC206967
Remote Similarity	0.6222	NPC33949

Drug Structure

NPD3436 OpenBabel08211703112D 28 30 0 0 1 0 0 0 0 0999 V2000 -4.5160 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -3.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -0.5639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1636 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -0.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 0.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 -2.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 1.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -2.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 0.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000134
DrugBank	DB00270
ChEMBL	CHEMBL1648
IUPHAR/BPS	4488
PharmaGKB	PA450131
KEGG Drug	D00349
PubChem CID	3784
ChEBI	6073
CAS Number	75695-93-1

Drug Properties

Molecular Weight	371.15
ALogP	-0.0064
MLogP	2.67
XLogP	3.703
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	103.55
RO5 Violation	0