ID: ALA448573

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O

Molecular Weight: 303.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2cnc(C(C)(C)C)c(Cl)n2)cc1

Standard InChI:  InChI=1S/C16H18ClN3O/c1-10-5-7-11(8-6-10)19-15(21)12-9-18-13(14(17)20-12)16(2,3)4/h5-9H,1-4H3,(H,19,21)

Standard InChI Key:  XHEOBPLQFLPUDK-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: 303.79

Molecular Weight (Monoisotopic): 303.1138

AlogP: 3.99

#Rotatable Bonds: 2

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.98

CX Basic pKa:

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -1.61

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