NPASS drugs

Drug Information

Drug ID:	NPD7480
Drug Name:	Dequalinium Chloride
Molecular Formula:	C30H38N4.2ClH
Canonical SMILES:	N=c1cc(C)n(c2c1cccc2)CCCCCCCCCCn1c(C)cc(=N)c2c1cccc2.Cl.Cl
Standard InCHI:	InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H
Standard InCHIKey:	LTNZEXKYNRNOGT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7480

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	464
0.1-0.2	4018
0.2-0.3	11723
0.3-0.4	9695
0.4-0.5	3112
0.5-0.6	1415
0.6-0.7	408
0.7-0.8	48
0.8-0.85	3
0.85-0.9	3
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	1.0	NPC313449
High Similarity	0.8632	NPC192209
High Similarity	0.8609	NPC296163
High Similarity	0.8609	NPC187036
Intermediate Similarity	0.84	NPC9856
Intermediate Similarity	0.8174	NPC302790
Intermediate Similarity	0.8151	NPC288232
Intermediate Similarity	0.7965	NPC291610
Intermediate Similarity	0.7833	NPC314141
Intermediate Similarity	0.7538	NPC476950
Intermediate Similarity	0.748	NPC475915
Intermediate Similarity	0.7462	NPC252794
Intermediate Similarity	0.7417	NPC164802
Intermediate Similarity	0.7381	NPC264580
Intermediate Similarity	0.7333	NPC79618
Intermediate Similarity	0.7333	NPC184437
Intermediate Similarity	0.7324	NPC469740
Intermediate Similarity	0.7313	NPC53044
Intermediate Similarity	0.7313	NPC22079
Intermediate Similarity	0.7246	NPC314102
Intermediate Similarity	0.7246	NPC251722
Intermediate Similarity	0.7244	NPC81561
Intermediate Similarity	0.7234	NPC136002
Intermediate Similarity	0.7234	NPC20144
Intermediate Similarity	0.723	NPC475990
Intermediate Similarity	0.7188	NPC162689
Intermediate Similarity	0.7188	NPC54102
Intermediate Similarity	0.7165	NPC148140
Intermediate Similarity	0.7143	NPC145754
Intermediate Similarity	0.7143	NPC471574
Intermediate Similarity	0.7133	NPC469735
Intermediate Similarity	0.7123	NPC117032
Intermediate Similarity	0.7122	NPC125746
Intermediate Similarity	0.7121	NPC122718
Intermediate Similarity	0.7101	NPC198988
Intermediate Similarity	0.7092	NPC59084
Intermediate Similarity	0.7092	NPC2949
Intermediate Similarity	0.7092	NPC238499
Intermediate Similarity	0.7077	NPC257490
Intermediate Similarity	0.7059	NPC476687
Intermediate Similarity	0.7059	NPC476685
Intermediate Similarity	0.7059	NPC476689
Intermediate Similarity	0.7055	NPC206592
Intermediate Similarity	0.7049	NPC434
Intermediate Similarity	0.7042	NPC63157
Intermediate Similarity	0.7042	NPC473868
Intermediate Similarity	0.7029	NPC300299
Intermediate Similarity	0.7021	NPC88097
Intermediate Similarity	0.7014	NPC469525
Intermediate Similarity	0.7007	NPC475450
Intermediate Similarity	0.7	NPC112373
Intermediate Similarity	0.7	NPC258531
Intermediate Similarity	0.7	NPC161956
Intermediate Similarity	0.7	NPC221786
Intermediate Similarity	0.7	NPC474880
Remote Similarity	0.6978	NPC325599
Remote Similarity	0.6972	NPC469768
Remote Similarity	0.6972	NPC469784
Remote Similarity	0.6972	NPC469767
Remote Similarity	0.6972	NPC469779
Remote Similarity	0.6972	NPC469780
Remote Similarity	0.6972	NPC469783
Remote Similarity	0.6972	NPC469761
Remote Similarity	0.697	NPC41174
Remote Similarity	0.6954	NPC229173
Remote Similarity	0.6947	NPC215519
Remote Similarity	0.6939	NPC33421
Remote Similarity	0.693	NPC476160
Remote Similarity	0.6929	NPC325252
Remote Similarity	0.6923	NPC291962
Remote Similarity	0.6923	NPC177684
Remote Similarity	0.6923	NPC469766
Remote Similarity	0.6918	NPC21605
Remote Similarity	0.6917	NPC46358
Remote Similarity	0.6901	NPC73767
Remote Similarity	0.6901	NPC104483
Remote Similarity	0.6901	NPC301760
Remote Similarity	0.6889	NPC250361
Remote Similarity	0.6889	NPC478079
Remote Similarity	0.6889	NPC469949
Remote Similarity	0.6887	NPC318065
Remote Similarity	0.6887	NPC206819
Remote Similarity	0.6879	NPC150259
Remote Similarity	0.6861	NPC473587
Remote Similarity	0.6835	NPC473930
Remote Similarity	0.6818	NPC103292
Remote Similarity	0.6812	NPC475428
Remote Similarity	0.681	NPC108800
Remote Similarity	0.6809	NPC218268
Remote Similarity	0.6806	NPC277157
Remote Similarity	0.6788	NPC473762
Remote Similarity	0.6786	NPC229477
Remote Similarity	0.6783	NPC2823
Remote Similarity	0.6783	NPC78154
Remote Similarity	0.6783	NPC110126
Remote Similarity	0.6783	NPC191444
Remote Similarity	0.6763	NPC179365
Remote Similarity	0.6761	NPC84911
Remote Similarity	0.6757	NPC37548
Remote Similarity	0.6755	NPC51054
Remote Similarity	0.6742	NPC279385
Remote Similarity	0.6742	NPC179605
Remote Similarity	0.6741	NPC476322
Remote Similarity	0.6735	NPC143872
Remote Similarity	0.6733	NPC281094
Remote Similarity	0.6724	NPC470926
Remote Similarity	0.6721	NPC474430
Remote Similarity	0.6713	NPC130251
Remote Similarity	0.6712	NPC242556
Remote Similarity	0.6711	NPC53947
Remote Similarity	0.6696	NPC176858
Remote Similarity	0.6696	NPC169016
Remote Similarity	0.6692	NPC313673
Remote Similarity	0.6691	NPC282398
Remote Similarity	0.669	NPC96102
Remote Similarity	0.669	NPC29886
Remote Similarity	0.669	NPC261195
Remote Similarity	0.6689	NPC476219
Remote Similarity	0.6689	NPC477134
Remote Similarity	0.6688	NPC474897
Remote Similarity	0.6667	NPC204141
Remote Similarity	0.6667	NPC56765
Remote Similarity	0.6667	NPC470440
Remote Similarity	0.6667	NPC262295
Remote Similarity	0.6667	NPC226143
Remote Similarity	0.6644	NPC187951
Remote Similarity	0.6643	NPC105127
Remote Similarity	0.6643	NPC82295
Remote Similarity	0.6643	NPC101165
Remote Similarity	0.6642	NPC476140
Remote Similarity	0.6641	NPC476566
Remote Similarity	0.6622	NPC288838
Remote Similarity	0.6621	NPC115611
Remote Similarity	0.6619	NPC476131
Remote Similarity	0.6617	NPC317564
Remote Similarity	0.6609	NPC111233
Remote Similarity	0.6607	NPC134825
Remote Similarity	0.6601	NPC286427
Remote Similarity	0.66	NPC24678
Remote Similarity	0.66	NPC40070
Remote Similarity	0.66	NPC105818
Remote Similarity	0.6597	NPC169433
Remote Similarity	0.6593	NPC328683
Remote Similarity	0.6593	NPC283130
Remote Similarity	0.6591	NPC240136
Remote Similarity	0.6591	NPC471402
Remote Similarity	0.6591	NPC297486
Remote Similarity	0.6587	NPC77294
Remote Similarity	0.6582	NPC194411
Remote Similarity	0.6581	NPC476231
Remote Similarity	0.6579	NPC38736
Remote Similarity	0.6579	NPC476297
Remote Similarity	0.6579	NPC470507
Remote Similarity	0.6577	NPC109787
Remote Similarity	0.6571	NPC69914
Remote Similarity	0.656	NPC473498
Remote Similarity	0.6558	NPC41257
Remote Similarity	0.6556	NPC470233
Remote Similarity	0.6555	NPC329430
Remote Similarity	0.6554	NPC314372
Remote Similarity	0.6552	NPC315348
Remote Similarity	0.6552	NPC32002
Remote Similarity	0.6552	NPC312092
Remote Similarity	0.6552	NPC316811
Remote Similarity	0.6547	NPC473417
Remote Similarity	0.6547	NPC472245
Remote Similarity	0.6547	NPC89490
Remote Similarity	0.6544	NPC290094
Remote Similarity	0.6541	NPC91958
Remote Similarity	0.6538	NPC205652
Remote Similarity	0.6536	NPC285469
Remote Similarity	0.6536	NPC476464
Remote Similarity	0.6533	NPC2272
Remote Similarity	0.6533	NPC124005
Remote Similarity	0.6532	NPC275467
Remote Similarity	0.6531	NPC190296
Remote Similarity	0.6528	NPC83214
Remote Similarity	0.6519	NPC182570
Remote Similarity	0.6519	NPC48564
Remote Similarity	0.6519	NPC39818
Remote Similarity	0.6519	NPC265605
Remote Similarity	0.6513	NPC469763
Remote Similarity	0.6513	NPC469786
Remote Similarity	0.6513	NPC73952
Remote Similarity	0.6513	NPC25008
Remote Similarity	0.6513	NPC259644
Remote Similarity	0.6513	NPC325903
Remote Similarity	0.6513	NPC469765
Remote Similarity	0.6513	NPC232798
Remote Similarity	0.6513	NPC469760
Remote Similarity	0.651	NPC254798
Remote Similarity	0.651	NPC129042
Remote Similarity	0.6507	NPC284635
Remote Similarity	0.6507	NPC279081
Remote Similarity	0.6504	NPC239854
Remote Similarity	0.65	NPC475090
Remote Similarity	0.65	NPC329896
Remote Similarity	0.65	NPC475105
Remote Similarity	0.6494	NPC216643
Remote Similarity	0.6494	NPC193740

Drug Structure

NPD7480 OpenBabel08211712022D 38 39 0 0 0 0 0 0 0 0999 V2000 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 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 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 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 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -0.5000 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 10.0263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -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 12.6244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.0000 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 12.6244 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 2.7762 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 29 2 0 0 0 0 18 30 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 37 1 0 0 0 0 32 38 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	454.31
ALogP	-1.758
MLogP	4.32
XLogP	10.246
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	54.18
RO5 Violation	2