NPASS drugs

Drug Information

Drug ID:	NPD8007
Drug Name:	Lercanidipine Hydrochloride
Molecular Formula:	C36H41N3O6.ClH
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C.Cl
Standard InCHI:	InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H
Standard InCHIKey:	WMFYOYKPJLRMJI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8007

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	175
0.1-0.2	872
0.2-0.3	3015
0.3-0.4	9388
0.4-0.5	14107
0.5-0.6	3103
0.6-0.7	227
0.7-0.8	0
0.8-0.85	1
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	0.9404	NPC36836
High Similarity	0.9404	NPC63370
Intermediate Similarity	0.8258	NPC190945
Remote Similarity	0.6961	NPC186669
Remote Similarity	0.6944	NPC469726
Remote Similarity	0.6944	NPC329338
Remote Similarity	0.6897	NPC123241
Remote Similarity	0.6875	NPC293458
Remote Similarity	0.6848	NPC319645
Remote Similarity	0.6816	NPC167724
Remote Similarity	0.6816	NPC223595
Remote Similarity	0.6816	NPC224970
Remote Similarity	0.6811	NPC159963
Remote Similarity	0.6761	NPC193410
Remote Similarity	0.6755	NPC14994
Remote Similarity	0.6746	NPC282578
Remote Similarity	0.6739	NPC6974
Remote Similarity	0.6737	NPC25401
Remote Similarity	0.6723	NPC248117
Remote Similarity	0.6721	NPC203202
Remote Similarity	0.6721	NPC264482
Remote Similarity	0.6705	NPC61013
Remote Similarity	0.6703	NPC307640
Remote Similarity	0.6684	NPC97584
Remote Similarity	0.6649	NPC99043
Remote Similarity	0.6649	NPC218594
Remote Similarity	0.6625	NPC472165
Remote Similarity	0.6597	NPC313293
Remote Similarity	0.6545	NPC316405
Remote Similarity	0.6543	NPC71933
Remote Similarity	0.6543	NPC152850
Remote Similarity	0.6543	NPC89923
Remote Similarity	0.6543	NPC105114
Remote Similarity	0.6543	NPC239990
Remote Similarity	0.6543	NPC470317
Remote Similarity	0.6536	NPC474058
Remote Similarity	0.6524	NPC314473
Remote Similarity	0.6503	NPC122235
Remote Similarity	0.6494	NPC242000
Remote Similarity	0.6491	NPC308197
Remote Similarity	0.6488	NPC77992
Remote Similarity	0.6481	NPC136453
Remote Similarity	0.6474	NPC49184
Remote Similarity	0.6464	NPC189116
Remote Similarity	0.6448	NPC473484
Remote Similarity	0.6424	NPC157311
Remote Similarity	0.642	NPC314223
Remote Similarity	0.6409	NPC99632
Remote Similarity	0.6409	NPC282339
Remote Similarity	0.6389	NPC36495
Remote Similarity	0.6387	NPC322621
Remote Similarity	0.6386	NPC8761
Remote Similarity	0.6386	NPC44805
Remote Similarity	0.6383	NPC321211
Remote Similarity	0.6379	NPC473541
Remote Similarity	0.6369	NPC173295
Remote Similarity	0.6364	NPC473329
Remote Similarity	0.6344	NPC21752
Remote Similarity	0.6344	NPC276993
Remote Similarity	0.6344	NPC210415
Remote Similarity	0.6344	NPC298851
Remote Similarity	0.6344	NPC293255
Remote Similarity	0.6344	NPC181138
Remote Similarity	0.634	NPC473298
Remote Similarity	0.6337	NPC475128
Remote Similarity	0.6321	NPC181928
Remote Similarity	0.6316	NPC288305
Remote Similarity	0.6316	NPC473837
Remote Similarity	0.6313	NPC473297
Remote Similarity	0.6304	NPC472114
Remote Similarity	0.6304	NPC472115
Remote Similarity	0.6294	NPC159722
Remote Similarity	0.6286	NPC478039
Remote Similarity	0.6264	NPC201424
Remote Similarity	0.6258	NPC226794
Remote Similarity	0.6256	NPC223590
Remote Similarity	0.625	NPC254798
Remote Similarity	0.6244	NPC285192
Remote Similarity	0.6238	NPC475223
Remote Similarity	0.6231	NPC470021
Remote Similarity	0.6229	NPC260194
Remote Similarity	0.6229	NPC472242
Remote Similarity	0.6229	NPC477556
Remote Similarity	0.6222	NPC161827
Remote Similarity	0.6218	NPC52262
Remote Similarity	0.6212	NPC220151
Remote Similarity	0.6212	NPC34717
Remote Similarity	0.6212	NPC19692
Remote Similarity	0.6207	NPC475448
Remote Similarity	0.6207	NPC246983
Remote Similarity	0.6205	NPC81092
Remote Similarity	0.6205	NPC477998
Remote Similarity	0.6205	NPC103605
Remote Similarity	0.6198	NPC469831
Remote Similarity	0.6188	NPC64340
Remote Similarity	0.6188	NPC472330
Remote Similarity	0.6188	NPC472329
Remote Similarity	0.6188	NPC469536
Remote Similarity	0.6185	NPC43477
Remote Similarity	0.6181	NPC470023
Remote Similarity	0.6175	NPC73644
Remote Similarity	0.6175	NPC225319
Remote Similarity	0.6173	NPC257490
Remote Similarity	0.6173	NPC103292
Remote Similarity	0.6173	NPC5630
Remote Similarity	0.617	NPC285622
Remote Similarity	0.617	NPC177261
Remote Similarity	0.6168	NPC194562
Remote Similarity	0.6166	NPC469829
Remote Similarity	0.6162	NPC52059
Remote Similarity	0.6162	NPC470069
Remote Similarity	0.6161	NPC471197
Remote Similarity	0.6158	NPC94602
Remote Similarity	0.6154	NPC471532
Remote Similarity	0.6154	NPC474689
Remote Similarity	0.6154	NPC313663
Remote Similarity	0.615	NPC90967
Remote Similarity	0.6147	NPC223242
Remote Similarity	0.6142	NPC203628
Remote Similarity	0.6142	NPC22476
Remote Similarity	0.6141	NPC176983
Remote Similarity	0.6139	NPC472164
Remote Similarity	0.6135	NPC39818
Remote Similarity	0.6133	NPC114808
Remote Similarity	0.6132	NPC471198
Remote Similarity	0.6131	NPC231382
Remote Similarity	0.6131	NPC21483
Remote Similarity	0.6131	NPC198205
Remote Similarity	0.6121	NPC472244
Remote Similarity	0.6121	NPC470343
Remote Similarity	0.612	NPC263709
Remote Similarity	0.612	NPC243673
Remote Similarity	0.612	NPC97380
Remote Similarity	0.612	NPC63210
Remote Similarity	0.612	NPC148468
Remote Similarity	0.612	NPC310403
Remote Similarity	0.6119	NPC112752
Remote Similarity	0.6119	NPC311054
Remote Similarity	0.6118	NPC474473
Remote Similarity	0.6117	NPC126676
Remote Similarity	0.6117	NPC469671
Remote Similarity	0.6111	NPC179605
Remote Similarity	0.6111	NPC112373
Remote Similarity	0.6111	NPC258531
Remote Similarity	0.6111	NPC279385
Remote Similarity	0.6111	NPC161956
Remote Similarity	0.6108	NPC469732
Remote Similarity	0.6105	NPC471743
Remote Similarity	0.6105	NPC287358
Remote Similarity	0.61	NPC245916
Remote Similarity	0.6098	NPC87714
Remote Similarity	0.6092	NPC316202
Remote Similarity	0.6091	NPC139373
Remote Similarity	0.6085	NPC244425
Remote Similarity	0.6085	NPC15384
Remote Similarity	0.6082	NPC471742
Remote Similarity	0.6075	NPC140311
Remote Similarity	0.6071	NPC469830
Remote Similarity	0.607	NPC198390
Remote Similarity	0.6065	NPC473667
Remote Similarity	0.6062	NPC472163
Remote Similarity	0.6061	NPC192533
Remote Similarity	0.6059	NPC294909
Remote Similarity	0.6059	NPC312870
Remote Similarity	0.6059	NPC254240
Remote Similarity	0.6059	NPC128265
Remote Similarity	0.6059	NPC199851
Remote Similarity	0.6057	NPC472241
Remote Similarity	0.6056	NPC243756
Remote Similarity	0.6054	NPC286871
Remote Similarity	0.6054	NPC476231
Remote Similarity	0.6054	NPC199737
Remote Similarity	0.6054	NPC253667
Remote Similarity	0.6054	NPC472121
Remote Similarity	0.6054	NPC35510
Remote Similarity	0.6051	NPC469460
Remote Similarity	0.605	NPC259791
Remote Similarity	0.605	NPC476205
Remote Similarity	0.605	NPC476129
Remote Similarity	0.605	NPC476207
Remote Similarity	0.605	NPC476212
Remote Similarity	0.605	NPC476206
Remote Similarity	0.605	NPC476257
Remote Similarity	0.605	NPC476256
Remote Similarity	0.6049	NPC291962
Remote Similarity	0.6049	NPC226143
Remote Similarity	0.6049	NPC177684
Remote Similarity	0.6048	NPC58827
Remote Similarity	0.6048	NPC307437
Remote Similarity	0.6048	NPC72473
Remote Similarity	0.6043	NPC278887
Remote Similarity	0.6043	NPC279527
Remote Similarity	0.6043	NPC182131
Remote Similarity	0.6043	NPC214960
Remote Similarity	0.6042	NPC474815
Remote Similarity	0.604	NPC138615
Remote Similarity	0.604	NPC132874
Remote Similarity	0.604	NPC265642
Remote Similarity	0.604	NPC218733
Remote Similarity	0.6039	NPC474905

Drug Structure

NPD8007 OpenBabel08211712032D 47 49 0 0 1 0 0 0 0 0999 V2000 10.0263 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -0.7863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.5000 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 36 1 0 0 0 0 4 36 1 0 0 0 0 5 38 1 0 0 0 0 6 44 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 38 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 36 1 0 0 0 0 23 38 1 0 0 0 0 24 31 2 0 0 0 0 24 37 1 0 0 0 0 25 32 2 0 0 0 0 25 37 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 33 1 0 0 0 0 29 39 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 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 45 1 0 0 0 0 37 47 1 0 0 0 0 39 42 2 0 0 0 0 39 43 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	611.30
ALogP	1.0695
MLogP	4.43
XLogP	12.312
HDA	6
HBD	1
Rotatable Bonds	21
TPSA	111.01
RO5 Violation	2