NPASS drugs

Drug Information

Drug ID:	NPD7461
Drug Name:	Lidoflazine
Molecular Formula:	C30H35F2N3O
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCN(CC1)CC(=Nc1c(C)cccc1C)O
Standard InCHI:	InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)
Standard InCHIKey:	ZBIAKUMOEKILTF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7461

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	210
0.1-0.2	1329
0.2-0.3	8877
0.3-0.4	13411
0.4-0.5	4970
0.5-0.6	1865
0.6-0.7	220
0.7-0.8	8
0.8-0.85	0
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	0.7231	NPC192209
Intermediate Similarity	0.7176	NPC264580
Intermediate Similarity	0.708	NPC478079
Intermediate Similarity	0.7027	NPC254798
Intermediate Similarity	0.7021	NPC313352
Intermediate Similarity	0.7015	NPC475915
Intermediate Similarity	0.7014	NPC243162
Intermediate Similarity	0.7009	NPC78154
Remote Similarity	0.6992	NPC239854
Remote Similarity	0.6992	NPC291610
Remote Similarity	0.697	NPC313449
Remote Similarity	0.6957	NPC476950
Remote Similarity	0.6923	NPC296163
Remote Similarity	0.6883	NPC104345
Remote Similarity	0.6857	NPC9856
Remote Similarity	0.6807	NPC470926
Remote Similarity	0.6794	NPC187036
Remote Similarity	0.6779	NPC116519
Remote Similarity	0.6761	NPC53044
Remote Similarity	0.6694	NPC471309
Remote Similarity	0.6642	NPC470544
Remote Similarity	0.6603	NPC477156
Remote Similarity	0.6603	NPC477157
Remote Similarity	0.6593	NPC470545
Remote Similarity	0.6569	NPC317564
Remote Similarity	0.6567	NPC288232
Remote Similarity	0.6562	NPC474695
Remote Similarity	0.6558	NPC206592
Remote Similarity	0.6552	NPC184437
Remote Similarity	0.6547	NPC328683
Remote Similarity	0.6547	NPC283130
Remote Similarity	0.6544	NPC220698
Remote Similarity	0.6544	NPC470546
Remote Similarity	0.6541	NPC133470
Remote Similarity	0.6541	NPC191863
Remote Similarity	0.6541	NPC289776
Remote Similarity	0.6538	NPC302790
Remote Similarity	0.6525	NPC252794
Remote Similarity	0.6519	NPC313673
Remote Similarity	0.6513	NPC469735
Remote Similarity	0.6493	NPC205652
Remote Similarity	0.6486	NPC314102
Remote Similarity	0.6486	NPC251722
Remote Similarity	0.6471	NPC473031
Remote Similarity	0.6471	NPC469740
Remote Similarity	0.6454	NPC122718
Remote Similarity	0.6452	NPC66936
Remote Similarity	0.6449	NPC316582
Remote Similarity	0.6446	NPC141139
Remote Similarity	0.6446	NPC121872
Remote Similarity	0.6446	NPC471307
Remote Similarity	0.6446	NPC209764
Remote Similarity	0.6446	NPC78041
Remote Similarity	0.6446	NPC74936
Remote Similarity	0.6446	NPC159178
Remote Similarity	0.6434	NPC473322
Remote Similarity	0.6412	NPC164802
Remote Similarity	0.6405	NPC472100
Remote Similarity	0.6403	NPC71684
Remote Similarity	0.64	NPC22082
Remote Similarity	0.64	NPC311242
Remote Similarity	0.64	NPC186284
Remote Similarity	0.6389	NPC473417
Remote Similarity	0.6387	NPC203076
Remote Similarity	0.6382	NPC20144
Remote Similarity	0.6371	NPC329430
Remote Similarity	0.637	NPC470550
Remote Similarity	0.6364	NPC470877
Remote Similarity	0.6351	NPC325599
Remote Similarity	0.6345	NPC255447
Remote Similarity	0.6336	NPC79618
Remote Similarity	0.6329	NPC473297
Remote Similarity	0.6323	NPC477974
Remote Similarity	0.632	NPC25565
Remote Similarity	0.6319	NPC111428
Remote Similarity	0.6312	NPC475990
Remote Similarity	0.6312	NPC474880
Remote Similarity	0.6312	NPC221786
Remote Similarity	0.6308	NPC473418
Remote Similarity	0.6304	NPC228515
Remote Similarity	0.6299	NPC264589
Remote Similarity	0.6291	NPC104483
Remote Similarity	0.6286	NPC314192
Remote Similarity	0.6279	NPC178681
Remote Similarity	0.6277	NPC147957
Remote Similarity	0.6275	NPC472103
Remote Similarity	0.6273	NPC229173
Remote Similarity	0.6271	NPC104070
Remote Similarity	0.627	NPC475439
Remote Similarity	0.627	NPC473501
Remote Similarity	0.6259	NPC162689
Remote Similarity	0.6259	NPC54102
Remote Similarity	0.625	NPC474582
Remote Similarity	0.625	NPC222029
Remote Similarity	0.6242	NPC198988
Remote Similarity	0.6242	NPC471123
Remote Similarity	0.624	NPC161972
Remote Similarity	0.624	NPC303045
Remote Similarity	0.6239	NPC307456
Remote Similarity	0.6225	NPC130251
Remote Similarity	0.6218	NPC321617
Remote Similarity	0.6218	NPC470111
Remote Similarity	0.6207	NPC150863
Remote Similarity	0.6196	NPC189116
Remote Similarity	0.6194	NPC470440
Remote Similarity	0.619	NPC471320
Remote Similarity	0.619	NPC471319
Remote Similarity	0.6187	NPC81561
Remote Similarity	0.6184	NPC88097
Remote Similarity	0.6179	NPC191444
Remote Similarity	0.6178	NPC187951
Remote Similarity	0.6174	NPC300299
Remote Similarity	0.6173	NPC255229
Remote Similarity	0.6173	NPC477158
Remote Similarity	0.6173	NPC68650
Remote Similarity	0.6173	NPC81229
Remote Similarity	0.617	NPC257490
Remote Similarity	0.617	NPC215519
Remote Similarity	0.6169	NPC311330
Remote Similarity	0.6168	NPC472123
Remote Similarity	0.6163	NPC472294
Remote Similarity	0.6159	NPC239357
Remote Similarity	0.6159	NPC83214
Remote Similarity	0.6154	NPC212799
Remote Similarity	0.6148	NPC111233
Remote Similarity	0.6144	NPC477155
Remote Similarity	0.6144	NPC59084
Remote Similarity	0.6143	NPC226143
Remote Similarity	0.6139	NPC40070
Remote Similarity	0.6139	NPC33421
Remote Similarity	0.6136	NPC45033
Remote Similarity	0.6135	NPC194881
Remote Similarity	0.6135	NPC476231
Remote Similarity	0.6134	NPC15839
Remote Similarity	0.6131	NPC246904
Remote Similarity	0.6131	NPC33742
Remote Similarity	0.6127	NPC109151
Remote Similarity	0.6118	NPC133261
Remote Similarity	0.6118	NPC169433
Remote Similarity	0.6115	NPC109787
Remote Similarity	0.6115	NPC148140
Remote Similarity	0.6115	NPC21605
Remote Similarity	0.6115	NPC476566
Remote Similarity	0.6111	NPC108339
Remote Similarity	0.6111	NPC6436
Remote Similarity	0.6104	NPC473868
Remote Similarity	0.6104	NPC63157
Remote Similarity	0.6101	NPC470233
Remote Similarity	0.6099	NPC476990
Remote Similarity	0.6099	NPC112373
Remote Similarity	0.6099	NPC161956
Remote Similarity	0.6099	NPC200964
Remote Similarity	0.6099	NPC258531
Remote Similarity	0.6098	NPC478182
Remote Similarity	0.6098	NPC176858
Remote Similarity	0.6098	NPC271797
Remote Similarity	0.6098	NPC21174
Remote Similarity	0.6095	NPC472122
Remote Similarity	0.6095	NPC24594
Remote Similarity	0.6093	NPC325252
Remote Similarity	0.609	NPC469525
Remote Similarity	0.609	NPC434
Remote Similarity	0.6087	NPC84317
Remote Similarity	0.6084	NPC317430
Remote Similarity	0.6081	NPC476689
Remote Similarity	0.6081	NPC476687
Remote Similarity	0.6081	NPC476685
Remote Similarity	0.608	NPC108800
Remote Similarity	0.6078	NPC470301
Remote Similarity	0.6061	NPC477975
Remote Similarity	0.6059	NPC326575
Remote Similarity	0.6058	NPC35850
Remote Similarity	0.6058	NPC276949
Remote Similarity	0.6056	NPC202521
Remote Similarity	0.6054	NPC200589
Remote Similarity	0.6054	NPC314431
Remote Similarity	0.6054	NPC472245
Remote Similarity	0.6054	NPC226662
Remote Similarity	0.6054	NPC280807
Remote Similarity	0.6051	NPC129042
Remote Similarity	0.6051	NPC478186
Remote Similarity	0.605	NPC14326
Remote Similarity	0.6049	NPC129721
Remote Similarity	0.6048	NPC474897
Remote Similarity	0.6048	NPC172128
Remote Similarity	0.604	NPC475450
Remote Similarity	0.6039	NPC2949
Remote Similarity	0.6038	NPC154602
Remote Similarity	0.6037	NPC478185
Remote Similarity	0.6037	NPC469741
Remote Similarity	0.6036	NPC189812
Remote Similarity	0.6036	NPC329688
Remote Similarity	0.6036	NPC475097
Remote Similarity	0.6036	NPC469938
Remote Similarity	0.6034	NPC307396
Remote Similarity	0.6032	NPC476483
Remote Similarity	0.6031	NPC474430
Remote Similarity	0.6028	NPC177684
Remote Similarity	0.6028	NPC291962
Remote Similarity	0.6027	NPC145754

Drug Structure

NPD7461 OpenBabel08211712022D 37 40 0 0 0 0 0 0 0 0999 V2000 -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 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 -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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -8.6603 -1.0000 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -3.4641 -1.0000 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 -1.7321 -1.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 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 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 22 1 0 0 0 0 6 23 2 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 24 2 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 2 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 35 1 0 0 0 0 21 29 1 0 0 0 0 21 35 1 0 0 0 0 22 30 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 3 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 36 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3926
ChEBI
CAS Number

Drug Properties

Molecular Weight	491.27
ALogP	1.8811
MLogP	4.1
XLogP	8.281
HDA	4
HBD	1
Rotatable Bonds	14
TPSA	39.07
RO5 Violation	1