NPASS drugs

Drug Information

Drug ID:	NPD2352
Drug Name:	Etizolam
Molecular Formula:	C17H15ClN4S
Canonical SMILES:	CCc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
Standard InCHI:	InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
Standard InCHIKey:	VMZUTJCNQWMAGF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2352

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	1190
0.1-0.2	11620
0.2-0.3	13188
0.3-0.4	2956
0.4-0.5	1661
0.5-0.6	267
0.6-0.7	8
0.7-0.8	0
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
Remote Similarity	0.6583	NPC471609
Remote Similarity	0.623	NPC161108
Remote Similarity	0.6215	NPC75999
Remote Similarity	0.62	NPC317054
Remote Similarity	0.6168	NPC469308
Remote Similarity	0.6105	NPC114209
Remote Similarity	0.6078	NPC164228
Remote Similarity	0.6067	NPC273714
Remote Similarity	0.5939	NPC477591
Remote Similarity	0.5894	NPC47596
Remote Similarity	0.5885	NPC49051
Remote Similarity	0.588	NPC315822
Remote Similarity	0.5876	NPC148592
Remote Similarity	0.582	NPC315348
Remote Similarity	0.582	NPC32002
Remote Similarity	0.5787	NPC476297
Remote Similarity	0.5745	NPC216159
Remote Similarity	0.5714	NPC40070
Remote Similarity	0.5714	NPC69277
Remote Similarity	0.5707	NPC476219
Remote Similarity	0.5707	NPC287895
Remote Similarity	0.5683	NPC151779
Remote Similarity	0.5677	NPC476454
Remote Similarity	0.567	NPC204141
Remote Similarity	0.565	NPC316910
Remote Similarity	0.5622	NPC300238
Remote Similarity	0.5619	NPC314919
Remote Similarity	0.5615	NPC39092
Remote Similarity	0.5604	NPC314557

Drug Structure

NPD2352 OpenBabel08211702172D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.7110 -5.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -5.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 -2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -2.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -4.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -4.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -2.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -4.2715 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.2743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.3578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 7 14 2 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09166
ChEMBL	CHEMBL1289779
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01514
PubChem CID
ChEBI	31583
CAS Number	40054-69-1

Drug Properties

Molecular Weight	342.07
ALogP	0.8445
MLogP	2.67
XLogP	4.815
HDA	4
HBD	0
Rotatable Bonds	5
TPSA	70.79
RO5 Violation	0