ID: ALA1906546

Max Phase: Preclinical

Molecular Formula: C15H13ClFN3O2

Molecular Weight: 321.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(NOCC(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1

Standard InChI:  InChI=1S/C15H13ClFN3O2/c16-12-8-11(6-7-13(12)17)19-14(21)9-22-20-15(18)10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,20)(H,19,21)

Standard InChI Key:  NWUTUMWXCWKRGD-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: 321.74

Molecular Weight (Monoisotopic): 321.0680

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 74.21

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa: 8.83

CX LogP: 2.99

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays