NPASS drugs

Drug Information

Drug ID:	NPD6069
Drug Name:	Bepridil Hydrochloride
Molecular Formula:	C24H34N2O.ClH.H2O
Canonical SMILES:	CC(COCC(N1CCCC1)CN(c1ccccc1)Cc1ccccc1)C.O.Cl
Standard InCHI:	InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2
Standard InCHIKey:	UEECHQPWQHYEDE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6069

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	150
0.1-0.2	1382
0.2-0.3	9873
0.3-0.4	12673
0.4-0.5	4621
0.5-0.6	1849
0.6-0.7	330
0.7-0.8	11
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	0.8036	NPC291610
Intermediate Similarity	0.754	NPC475915
Intermediate Similarity	0.7462	NPC476950
Intermediate Similarity	0.736	NPC192209
Intermediate Similarity	0.7317	NPC296163
Intermediate Similarity	0.7188	NPC316582
Intermediate Similarity	0.7087	NPC313449
Intermediate Similarity	0.7068	NPC478079
Intermediate Similarity	0.704	NPC187036
Intermediate Similarity	0.7023	NPC283130
Intermediate Similarity	0.7023	NPC328683
Intermediate Similarity	0.7008	NPC313673
Remote Similarity	0.6977	NPC226143
Remote Similarity	0.6929	NPC288232
Remote Similarity	0.6899	NPC264580
Remote Similarity	0.6861	NPC53044
Remote Similarity	0.6842	NPC85651
Remote Similarity	0.6831	NPC186284
Remote Similarity	0.6831	NPC22082
Remote Similarity	0.6831	NPC470301
Remote Similarity	0.6828	NPC264589
Remote Similarity	0.6815	NPC145754
Remote Similarity	0.6794	NPC161956
Remote Similarity	0.6794	NPC112373
Remote Similarity	0.6794	NPC258531
Remote Similarity	0.6774	NPC164802
Remote Similarity	0.6772	NPC57051
Remote Similarity	0.6769	NPC228515
Remote Similarity	0.6763	NPC184437
Remote Similarity	0.6763	NPC316104
Remote Similarity	0.6763	NPC162417
Remote Similarity	0.6757	NPC66936
Remote Similarity	0.6755	NPC104345
Remote Similarity	0.6742	NPC257490
Remote Similarity	0.6718	NPC177684
Remote Similarity	0.6718	NPC291962
Remote Similarity	0.6694	NPC20322
Remote Similarity	0.669	NPC311330
Remote Similarity	0.6667	NPC212799
Remote Similarity	0.6667	NPC478076
Remote Similarity	0.6667	NPC471123
Remote Similarity	0.6645	NPC475420
Remote Similarity	0.6643	NPC313352
Remote Similarity	0.6643	NPC130251
Remote Similarity	0.6638	NPC470926
Remote Similarity	0.6636	NPC231986
Remote Similarity	0.6603	NPC472115
Remote Similarity	0.6603	NPC472114
Remote Similarity	0.6597	NPC301760
Remote Similarity	0.6597	NPC104483
Remote Similarity	0.6594	NPC9856
Remote Similarity	0.6594	NPC473417
Remote Similarity	0.6579	NPC29285
Remote Similarity	0.656	NPC434
Remote Similarity	0.656	NPC79618
Remote Similarity	0.6558	NPC474058
Remote Similarity	0.6552	NPC78154
Remote Similarity	0.6549	NPC325599
Remote Similarity	0.6549	NPC229477
Remote Similarity	0.6538	NPC101139
Remote Similarity	0.6536	NPC113946
Remote Similarity	0.6533	NPC243756
Remote Similarity	0.6529	NPC75496
Remote Similarity	0.6528	NPC243162
Remote Similarity	0.651	NPC109787
Remote Similarity	0.651	NPC321617
Remote Similarity	0.6508	NPC302790
Remote Similarity	0.6504	NPC474430
Remote Similarity	0.6496	NPC252794
Remote Similarity	0.6496	NPC250476
Remote Similarity	0.6493	NPC314192
Remote Similarity	0.649	NPC122106
Remote Similarity	0.6481	NPC271642
Remote Similarity	0.6475	NPC326792
Remote Similarity	0.6475	NPC226662
Remote Similarity	0.6458	NPC469560
Remote Similarity	0.6452	NPC255229
Remote Similarity	0.6452	NPC81229
Remote Similarity	0.6443	NPC254798
Remote Similarity	0.6438	NPC473880
Remote Similarity	0.6434	NPC267508
Remote Similarity	0.6429	NPC222029
Remote Similarity	0.6424	NPC475763
Remote Similarity	0.6424	NPC314223
Remote Similarity	0.6419	NPC116519
Remote Similarity	0.6419	NPC470824
Remote Similarity	0.641	NPC191444
Remote Similarity	0.6403	NPC209389
Remote Similarity	0.64	NPC474695
Remote Similarity	0.6398	NPC469938
Remote Similarity	0.6389	NPC98976
Remote Similarity	0.6387	NPC276085
Remote Similarity	0.6386	NPC476095
Remote Similarity	0.6383	NPC476687
Remote Similarity	0.6383	NPC476689
Remote Similarity	0.6383	NPC476685
Remote Similarity	0.6376	NPC469735
Remote Similarity	0.6376	NPC472100
Remote Similarity	0.6372	NPC134825
Remote Similarity	0.637	NPC471574
Remote Similarity	0.637	NPC103292
Remote Similarity	0.637	NPC471164
Remote Similarity	0.6364	NPC256288
Remote Similarity	0.6358	NPC472122
Remote Similarity	0.6358	NPC24594
Remote Similarity	0.6357	NPC187231
Remote Similarity	0.6351	NPC20144
Remote Similarity	0.6346	NPC68650
Remote Similarity	0.6346	NPC225319
Remote Similarity	0.6341	NPC11149
Remote Similarity	0.6335	NPC285622
Remote Similarity	0.6335	NPC476425
Remote Similarity	0.6335	NPC473743
Remote Similarity	0.6333	NPC469740
Remote Similarity	0.6329	NPC472106
Remote Similarity	0.6325	NPC2933
Remote Similarity	0.6325	NPC176858
Remote Similarity	0.6324	NPC39818
Remote Similarity	0.6319	NPC198988
Remote Similarity	0.6316	NPC154602
Remote Similarity	0.6316	NPC169016
Remote Similarity	0.6312	NPC231382
Remote Similarity	0.631	NPC285841
Remote Similarity	0.6306	NPC472101
Remote Similarity	0.6306	NPC286871
Remote Similarity	0.6306	NPC472120
Remote Similarity	0.6306	NPC99632
Remote Similarity	0.6306	NPC176983
Remote Similarity	0.6306	NPC282339
Remote Similarity	0.6304	NPC472244
Remote Similarity	0.6304	NPC470343
Remote Similarity	0.6296	NPC476990
Remote Similarity	0.6296	NPC179605
Remote Similarity	0.6296	NPC279385
Remote Similarity	0.6287	NPC259626
Remote Similarity	0.6286	NPC150863
Remote Similarity	0.6284	NPC63157
Remote Similarity	0.6284	NPC469537
Remote Similarity	0.6284	NPC473868
Remote Similarity	0.6276	NPC325252
Remote Similarity	0.6275	NPC285381
Remote Similarity	0.627	NPC473418
Remote Similarity	0.6269	NPC220698
Remote Similarity	0.6267	NPC470440
Remote Similarity	0.6259	NPC88097
Remote Similarity	0.6258	NPC320147
Remote Similarity	0.6258	NPC36836
Remote Similarity	0.6258	NPC51054
Remote Similarity	0.6258	NPC63370
Remote Similarity	0.625	NPC474974
Remote Similarity	0.625	NPC473615
Remote Similarity	0.625	NPC473329
Remote Similarity	0.625	NPC300299
Remote Similarity	0.625	NPC202521
Remote Similarity	0.6242	NPC143457
Remote Similarity	0.6242	NPC136002
Remote Similarity	0.6242	NPC472102
Remote Similarity	0.6242	NPC187827
Remote Similarity	0.6242	NPC201424
Remote Similarity	0.6242	NPC472105
Remote Similarity	0.6242	NPC309531
Remote Similarity	0.6242	NPC472103
Remote Similarity	0.6241	NPC314431
Remote Similarity	0.6241	NPC470544
Remote Similarity	0.6241	NPC472245
Remote Similarity	0.6241	NPC280807
Remote Similarity	0.6235	NPC472123
Remote Similarity	0.6235	NPC96901
Remote Similarity	0.623	NPC472258
Remote Similarity	0.6228	NPC104070
Remote Similarity	0.6228	NPC119677
Remote Similarity	0.622	NPC14325
Remote Similarity	0.622	NPC28848
Remote Similarity	0.6216	NPC59084
Remote Similarity	0.6213	NPC181928
Remote Similarity	0.6213	NPC229484
Remote Similarity	0.6211	NPC472118
Remote Similarity	0.6209	NPC206592
Remote Similarity	0.6204	NPC265605
Remote Similarity	0.6204	NPC48564
Remote Similarity	0.6204	NPC182570
Remote Similarity	0.6204	NPC252878
Remote Similarity	0.6203	NPC476231
Remote Similarity	0.6203	NPC469741
Remote Similarity	0.6203	NPC472117
Remote Similarity	0.6198	NPC329430
Remote Similarity	0.6196	NPC475097
Remote Similarity	0.6194	NPC31651
Remote Similarity	0.6194	NPC476566
Remote Similarity	0.6194	NPC470507
Remote Similarity	0.6194	NPC470545
Remote Similarity	0.619	NPC315051
Remote Similarity	0.6188	NPC279527
Remote Similarity	0.6188	NPC214960
Remote Similarity	0.6186	NPC173991
Remote Similarity	0.6182	NPC321211
Remote Similarity	0.6182	NPC133261
Remote Similarity	0.6178	NPC221786
Remote Similarity	0.6178	NPC475990
Remote Similarity	0.6178	NPC193410

Drug Structure

NPD6069 OpenBabel08211708292D 31 31 0 0 1 0 0 0 0 0999 V2000 5.9293 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -10.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 -8.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -9.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -9.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -8.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 -6.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -6.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -5.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -8.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -8.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -8.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -6.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -6.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -6.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -5.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -8.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -6.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -4.8103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2263 -5.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -6.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -3.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -1.8320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9135 -0.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9135 -0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9135 -0.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 25 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 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	366.27
ALogP	-0.1116
MLogP	3.77
XLogP	6.798
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	15.71
RO5 Violation	1