ID: ALA1470891

Max Phase: Preclinical

Molecular Formula: C16H9Cl2FN2O2

Molecular Weight: 351.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C16H9Cl2FN2O2/c17-12-6-1-9(7-13(12)18)15-8-14(16(22)23)20-21(15)11-4-2-10(19)3-5-11/h1-8H,(H,22,23)

Standard InChI Key:  GZXXYOGQURAPNS-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: 351.16

Molecular Weight (Monoisotopic): 350.0025

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.16

CX Basic pKa:

CX LogP: 5.02

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays