ID: ALA2262376

Max Phase: Preclinical

Molecular Formula: C20H15ClN4O5S

Molecular Weight: 458.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)c(Cl)nc2c1

Standard InChI:  InChI=1S/C20H15ClN4O5S/c1-30-13-7-6-11-8-12(19(21)23-15(11)9-13)10-22-24-20(27)17-18(26)14-4-2-3-5-16(14)31(28,29)25-17/h2-10,25-26H,1H3,(H,24,27)/b22-10+

Standard InChI Key:  FVFVNFGRQBXRPQ-LSHDLFTRSA-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: 458.88

Molecular Weight (Monoisotopic): 458.0452

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 129.98

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.86

CX Basic pKa: 0.35

CX LogP: 2.11

CX LogD: -0.33

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.33

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