ID: ALA2261610

Max Phase: Preclinical

Molecular Formula: C14H7ClFN3O2

Molecular Weight: 303.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Nc2ccc(F)cc2)=C(Cl)C(=O)c2ncncc21

Standard InChI:  InChI=1S/C14H7ClFN3O2/c15-10-12(19-8-3-1-7(16)2-4-8)13(20)9-5-17-6-18-11(9)14(10)21/h1-6,19H

Standard InChI Key:  APTIZHPCNMHGRW-UHFFFAOYSA-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: 303.68

Molecular Weight (Monoisotopic): 303.0211

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.04

CX Basic pKa:

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -0.93

References

1. Ryu C, Yi Y, Choi IH, Chae MJ, Han J, Jung O, Lee C.  (2004)  Synthesis and Cytotoxic Activity of 6-(Substituted-Phenyl)Amino-5,8-Quinazolinediones,  13  (5): [10.1007/s00044-004-0032-8]

Source

Source(1):

• Scientific Literature