ID: ALA2262381

Max Phase: Preclinical

Molecular Formula: C21H17ClN4O5S

Molecular Weight: 472.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc2c1

Standard InChI:  InChI=1S/C21H17ClN4O5S/c1-26-18(19(27)15-5-3-4-6-17(15)32(26,29)30)21(28)25-23-11-13-9-12-7-8-14(31-2)10-16(12)24-20(13)22/h3-11,27H,1-2H3,(H,25,28)/b23-11+

Standard InChI Key:  LVFNNRQUCPDBRO-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: 472.91

Molecular Weight (Monoisotopic): 472.0608

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 121.19

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.90

CX Basic pKa: 0.35

CX LogP: 2.33

CX LogD: 0.00

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.31

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