ID: ALA2262379

Max Phase: Preclinical

Molecular Formula: C21H17ClN4O4S

Molecular Weight: 456.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc12

Standard InChI:  InChI=1S/C21H17ClN4O4S/c1-12-6-5-7-13-10-14(20(22)24-17(12)13)11-23-25-21(28)18-19(27)15-8-3-4-9-16(15)31(29,30)26(18)2/h3-11,27H,1-2H3,(H,25,28)/b23-11+

Standard InChI Key:  XGAFDWHQKKELFA-FOKLQQMPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 456.91

Molecular Weight (Monoisotopic): 456.0659

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 111.96

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.92

CX Basic pKa: 0.04

CX LogP: 3.00

CX LogD: 0.68

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.39

References

1. Ahmad M, Rizvi SUF, Siddiqui HL, Ahmad S, Parvez M, Suliman R.  (2012)  Antioxidant and antimicrobial studies of novel N-(substituted-2-chloroquinolin-3-yl)methylidene-4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazides 1,1-dioxides,  21  (9): [10.1007/s00044-011-9755-5]

Source

Source(1):

• Scientific Literature