ID: ALA4176387

Max Phase: Preclinical

Molecular Formula: C23H18ClN3O4S

Molecular Weight: 467.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1ccc(Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1

Standard InChI:  InChI=1S/C23H18ClN3O4S/c24-18-12-10-16(11-13-18)14-25-26-23(29)21-22(28)19-8-4-5-9-20(19)32(30,31)27(21)15-17-6-2-1-3-7-17/h1-14,28H,15H2,(H,26,29)/b25-14+

Standard InChI Key:  IRQCYRYDKBNENJ-AFUMVMLFSA-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: 467.93

Molecular Weight (Monoisotopic): 467.0707

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 99.07

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.31

CX Basic pKa: 1.06

CX LogP: 3.84

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.40

References

1. Saddique FA, Zaib S, Jalil S, Aslam S, Ahmad M, Sultan S, Naz H, Iqbal M, Iqbal J..  (2018)  Synthesis, monoamine oxidase inhibition activity and molecular docking studies of novel 4-hydroxy-N'-[benzylidene or 1-phenylethylidene]-2-H/methyl/benzyl-1,2-benzothiazine-3-carbohydrazide 1,1-dioxides.,  143  [PMID:29126721] [10.1016/j.ejmech.2017.10.036]

Source

Source(1):

• Scientific Literature