NPASS drugs

Drug Information

Drug ID:	NPD1497
Drug Name:	Brotizolam
Molecular Formula:	C15H10BrClN4S
Canonical SMILES:	Brc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
Standard InCHI:	InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
Standard InCHIKey:	UMSGKTJDUHERQW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1497

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	1680
0.1-0.2	12294
0.2-0.3	12464
0.3-0.4	2844
0.4-0.5	1408
0.5-0.6	198
0.6-0.7	2
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	0.628	NPC471609
Remote Similarity	0.601	NPC161108
Remote Similarity	0.599	NPC317054
Remote Similarity	0.5978	NPC75999
Remote Similarity	0.5901	NPC469308
Remote Similarity	0.5888	NPC114209
Remote Similarity	0.5877	NPC164228
Remote Similarity	0.5838	NPC273714
Remote Similarity	0.5777	NPC195507
Remote Similarity	0.5777	NPC2165
Remote Similarity	0.5735	NPC477591
Remote Similarity	0.5728	NPC247987
Remote Similarity	0.5701	NPC47596
Remote Similarity	0.5672	NPC148592
Remote Similarity	0.5643	NPC315822
Remote Similarity	0.5622	NPC49051

Drug Structure

NPD1497 OpenBabel08211701082D 22 25 0 0 0 0 0 0 0 0999 V2000 1.5522 -2.0704 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 -4.9144 -3.7715 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 -4.9144 -2.7715 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 -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 -4.0483 -2.2715 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 -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 -0.2639 -5.1135 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -1.2715 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 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09017
ChEMBL	CHEMBL32479
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01744
PubChem CID
ChEBI	31308
CAS Number	57801-81-7

Drug Properties

Molecular Weight	391.95
ALogP	1.8264
MLogP	2.34
XLogP	4.779
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	70.79
RO5 Violation	0