ID: ALA3402795

Max Phase: Preclinical

Molecular Formula: C17H14ClN3O2

Molecular Weight: 327.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C)c(-c2nnc(NC(=O)c3cccc(Cl)c3)o2)c1

Standard InChI:  InChI=1S/C17H14ClN3O2/c1-10-6-7-11(2)14(8-10)16-20-21-17(23-16)19-15(22)12-4-3-5-13(18)9-12/h3-9H,1-2H3,(H,19,21,22)

Standard InChI Key:  DCAUSQSZXRFKEB-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: 327.77

Molecular Weight (Monoisotopic): 327.0775

AlogP: 4.26

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.08

CX Basic pKa:

CX LogP: 4.39

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -2.10

References

1. Kim A, Wolf NM, Zhu T, Johnson ME, Deng J, Cook JL, Fung LW..  (2015)  Identification of Bacillus anthracis PurE inhibitors with antimicrobial activity.,  23  (7): [PMID:25737087] [10.1016/j.bmc.2015.02.016]

Source

Source(1):

• Scientific Literature