ID: ALA491049

Max Phase: Preclinical

Molecular Formula: C11H7Cl2N3O2

Molecular Weight: 284.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(O)ccc1Cl)c1cncc(Cl)n1

Standard InChI:  InChI=1S/C11H7Cl2N3O2/c12-7-2-1-6(17)3-8(7)16-11(18)9-4-14-5-10(13)15-9/h1-5,17H,(H,16,18)

Standard InChI Key:  UDXOJFQHUNBPKA-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: 284.10

Molecular Weight (Monoisotopic): 282.9915

AlogP: 2.74

#Rotatable Bonds: 2

Polar Surface Area: 75.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.75

CX Basic pKa:

CX LogP: 2.14

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.35

References

1. Dolezal M, Dolezal M, Cmedlova P, Palek L, Vinsova J, Kunes J, Buchta V, Jampilek J, Kralova K..  (2008)  Synthesis and antimycobacterial evaluation of substituted pyrazinecarboxamides.,  43  (5): [PMID:17870211] [10.1016/j.ejmech.2007.07.013]

Source

Source(1):

• Scientific Literature