ID: ALA496551

Max Phase: Preclinical

Molecular Formula: C15H16ClN3O2

Molecular Weight: 305.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cnc(C(=O)Nc2cc(O)ccc2Cl)cn1

Standard InChI:  InChI=1S/C15H16ClN3O2/c1-15(2,3)13-8-17-12(7-18-13)14(21)19-11-6-9(20)4-5-10(11)16/h4-8,20H,1-3H3,(H,19,21)

Standard InChI Key:  BBEGMNNKWSMKFC-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: 305.77

Molecular Weight (Monoisotopic): 305.0931

AlogP: 3.39

#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: 3.25

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.33

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