NPASS drugs

Drug Information

Drug ID:	NPD4804
Drug Name:	Lapyrium Chloride
Molecular Formula:	C21H34N2O3.ClH
Canonical SMILES:	CCCCCCCCCCCC(=O)OCCN=C(C[n+]1ccccc1)[O-].Cl
Standard InCHI:	InChI=1S/C21H34N2O3.ClH/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23;/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3;1H
Standard InCHIKey:	HPKFFZSXDWPVLX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4804

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	130
0.1-0.2	1441
0.2-0.3	10247
0.3-0.4	14208
0.4-0.5	2436
0.5-0.6	1691
0.6-0.7	674
0.7-0.8	63
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	0.7929	NPC471313
Intermediate Similarity	0.7929	NPC471311
Intermediate Similarity	0.7898	NPC477975
Intermediate Similarity	0.7655	NPC322488
Intermediate Similarity	0.7619	NPC328029
Intermediate Similarity	0.7582	NPC477974
Intermediate Similarity	0.7568	NPC65408
Intermediate Similarity	0.7546	NPC477976
Intermediate Similarity	0.75	NPC471323
Intermediate Similarity	0.7464	NPC297486
Intermediate Similarity	0.7464	NPC471402
Intermediate Similarity	0.7464	NPC240136
Intermediate Similarity	0.745	NPC471312
Intermediate Similarity	0.7407	NPC41717
Intermediate Similarity	0.7394	NPC290094
Intermediate Similarity	0.7394	NPC469938
Intermediate Similarity	0.7379	NPC89490
Intermediate Similarity	0.7343	NPC476322
Intermediate Similarity	0.7342	NPC263455
Intermediate Similarity	0.7329	NPC329896
Intermediate Similarity	0.7329	NPC475090
Intermediate Similarity	0.7329	NPC475105
Intermediate Similarity	0.729	NPC302159
Intermediate Similarity	0.7278	NPC107287
Intermediate Similarity	0.7267	NPC29702
Intermediate Similarity	0.726	NPC313823
Intermediate Similarity	0.7241	NPC202957
Intermediate Similarity	0.7241	NPC169625
Intermediate Similarity	0.723	NPC324611
Intermediate Similarity	0.7222	NPC71079
Intermediate Similarity	0.7202	NPC84827
Intermediate Similarity	0.7202	NPC14113
Intermediate Similarity	0.7202	NPC145885
Intermediate Similarity	0.7178	NPC474217
Intermediate Similarity	0.7176	NPC83987
Intermediate Similarity	0.7168	NPC328798
Intermediate Similarity	0.7161	NPC159630
Intermediate Similarity	0.7161	NPC230085
Intermediate Similarity	0.7151	NPC160127
Intermediate Similarity	0.7151	NPC50997
Intermediate Similarity	0.7135	NPC143533
Intermediate Similarity	0.7135	NPC325093
Intermediate Similarity	0.7134	NPC85918
Intermediate Similarity	0.7133	NPC48564
Intermediate Similarity	0.7133	NPC182570
Intermediate Similarity	0.7133	NPC265605
Intermediate Similarity	0.7119	NPC135950
Intermediate Similarity	0.7114	NPC471322
Intermediate Similarity	0.7111	NPC231655
Intermediate Similarity	0.7105	NPC472288
Intermediate Similarity	0.7095	NPC476131
Intermediate Similarity	0.7091	NPC127730
Intermediate Similarity	0.7091	NPC278366
Intermediate Similarity	0.7083	NPC329825
Intermediate Similarity	0.708	NPC27802
Intermediate Similarity	0.7063	NPC312860
Intermediate Similarity	0.7059	NPC248462
Intermediate Similarity	0.7056	NPC123395
Intermediate Similarity	0.7052	NPC318020
Intermediate Similarity	0.7047	NPC69914
Intermediate Similarity	0.7029	NPC182814
Intermediate Similarity	0.7027	NPC471589
Intermediate Similarity	0.7025	NPC112741
Remote Similarity	0.6994	NPC472119
Remote Similarity	0.6994	NPC207851
Remote Similarity	0.6985	NPC76540
Remote Similarity	0.6971	NPC325775
Remote Similarity	0.697	NPC78375
Remote Similarity	0.697	NPC476446
Remote Similarity	0.697	NPC469813
Remote Similarity	0.6961	NPC103361
Remote Similarity	0.6959	NPC126709
Remote Similarity	0.6959	NPC248041
Remote Similarity	0.6949	NPC127647
Remote Similarity	0.6949	NPC117244
Remote Similarity	0.6949	NPC473763
Remote Similarity	0.6941	NPC267885
Remote Similarity	0.6936	NPC322043
Remote Similarity	0.6936	NPC327373
Remote Similarity	0.6927	NPC20593
Remote Similarity	0.6923	NPC91958
Remote Similarity	0.6914	NPC235684
Remote Similarity	0.6901	NPC64436
Remote Similarity	0.6897	NPC46895
Remote Similarity	0.6894	NPC284348
Remote Similarity	0.6887	NPC256893
Remote Similarity	0.6883	NPC114310
Remote Similarity	0.6882	NPC110500
Remote Similarity	0.6882	NPC149155
Remote Similarity	0.6882	NPC203468
Remote Similarity	0.6872	NPC103230
Remote Similarity	0.6867	NPC71236
Remote Similarity	0.6864	NPC249614
Remote Similarity	0.686	NPC283219
Remote Similarity	0.686	NPC213468
Remote Similarity	0.6848	NPC476874
Remote Similarity	0.6846	NPC212125
Remote Similarity	0.6845	NPC78020
Remote Similarity	0.6831	NPC470279
Remote Similarity	0.6829	NPC116573
Remote Similarity	0.6829	NPC129721
Remote Similarity	0.6821	NPC317010
Remote Similarity	0.6821	NPC61011
Remote Similarity	0.6821	NPC471997
Remote Similarity	0.6821	NPC469896
Remote Similarity	0.6821	NPC315320
Remote Similarity	0.6813	NPC149708
Remote Similarity	0.6813	NPC257142
Remote Similarity	0.6809	NPC478158
Remote Similarity	0.6806	NPC143603
Remote Similarity	0.6802	NPC234987
Remote Similarity	0.6795	NPC85443
Remote Similarity	0.6792	NPC167400
Remote Similarity	0.6782	NPC71037
Remote Similarity	0.6766	NPC311276
Remote Similarity	0.676	NPC472097
Remote Similarity	0.6757	NPC27740
Remote Similarity	0.6738	NPC235843
Remote Similarity	0.6738	NPC238457
Remote Similarity	0.6733	NPC165370
Remote Similarity	0.6727	NPC138018
Remote Similarity	0.6727	NPC469762
Remote Similarity	0.6711	NPC166424
Remote Similarity	0.6711	NPC146373
Remote Similarity	0.6711	NPC245244
Remote Similarity	0.6707	NPC209362
Remote Similarity	0.6706	NPC116961
Remote Similarity	0.6705	NPC83774
Remote Similarity	0.6704	NPC469489
Remote Similarity	0.6703	NPC472116
Remote Similarity	0.6703	NPC109922
Remote Similarity	0.6702	NPC318299
Remote Similarity	0.6701	NPC281049
Remote Similarity	0.669	NPC473901
Remote Similarity	0.6687	NPC70406
Remote Similarity	0.6686	NPC114637
Remote Similarity	0.6685	NPC472323
Remote Similarity	0.6667	NPC251722
Remote Similarity	0.6667	NPC317752
Remote Similarity	0.6667	NPC54744
Remote Similarity	0.6667	NPC313804
Remote Similarity	0.6667	NPC141377
Remote Similarity	0.6667	NPC315804
Remote Similarity	0.6667	NPC79062
Remote Similarity	0.6667	NPC282103
Remote Similarity	0.6667	NPC472107
Remote Similarity	0.6667	NPC469785
Remote Similarity	0.6667	NPC314102
Remote Similarity	0.6648	NPC57994
Remote Similarity	0.6648	NPC289299
Remote Similarity	0.6648	NPC321708
Remote Similarity	0.6646	NPC469760
Remote Similarity	0.6646	NPC469786
Remote Similarity	0.6646	NPC469763
Remote Similarity	0.6646	NPC73952
Remote Similarity	0.6646	NPC25008
Remote Similarity	0.6646	NPC469765
Remote Similarity	0.6646	NPC259644
Remote Similarity	0.6632	NPC478157
Remote Similarity	0.6629	NPC15840
Remote Similarity	0.6629	NPC62749
Remote Similarity	0.6629	NPC66210
Remote Similarity	0.6629	NPC94752
Remote Similarity	0.6629	NPC73994
Remote Similarity	0.6627	NPC213914
Remote Similarity	0.6623	NPC330326
Remote Similarity	0.6623	NPC306397
Remote Similarity	0.6615	NPC314270
Remote Similarity	0.6614	NPC475835
Remote Similarity	0.6614	NPC316403
Remote Similarity	0.6612	NPC245916
Remote Similarity	0.661	NPC228835
Remote Similarity	0.661	NPC258480
Remote Similarity	0.6609	NPC111275
Remote Similarity	0.6607	NPC242116
Remote Similarity	0.6606	NPC75540
Remote Similarity	0.6606	NPC70922
Remote Similarity	0.6606	NPC75135
Remote Similarity	0.6606	NPC211572
Remote Similarity	0.6606	NPC212376
Remote Similarity	0.6606	NPC80597
Remote Similarity	0.6605	NPC105811
Remote Similarity	0.66	NPC151489
Remote Similarity	0.6597	NPC123839
Remote Similarity	0.6597	NPC84268
Remote Similarity	0.6596	NPC289086
Remote Similarity	0.6595	NPC313421
Remote Similarity	0.6591	NPC113626
Remote Similarity	0.6588	NPC56233
Remote Similarity	0.6587	NPC80681
Remote Similarity	0.6585	NPC470679
Remote Similarity	0.6585	NPC217021
Remote Similarity	0.6585	NPC472260
Remote Similarity	0.6584	NPC467188
Remote Similarity	0.6582	NPC315348
Remote Similarity	0.6582	NPC32002
Remote Similarity	0.6582	NPC316811
Remote Similarity	0.6579	NPC470190
Remote Similarity	0.6578	NPC57398
Remote Similarity	0.6577	NPC46358

Drug Structure

NPD4804 OpenBabel08211705272D 27 26 0 0 0 0 0 0 0 0999 V2000 0.5000 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -8.9426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 3 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 M CHG 2 23 1 24 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	362.26
ALogP	-5.2031
MLogP	3.22
XLogP	6.522
HDA	4
HBD	0
Rotatable Bonds	18
TPSA	65.6
RO5 Violation	2