ID: ALA2286621

Max Phase: Preclinical

Molecular Formula: C18H21ClN4O2

Molecular Weight: 360.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Cl)cc1NC(=O)c1nc(C)c(C)nc1C(=O)NC(C)C

Standard InChI:  InChI=1S/C18H21ClN4O2/c1-9(2)20-17(24)15-16(22-12(5)11(4)21-15)18(25)23-14-8-13(19)7-6-10(14)3/h6-9H,1-5H3,(H,20,24)(H,23,25)

Standard InChI Key:  AURXONOXTNIUDO-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: 360.85

Molecular Weight (Monoisotopic): 360.1353

AlogP: 3.45

#Rotatable Bonds: 4

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.61

References

1. TSUDA T, KOBAYASHI K, ICHIMOTO I.  (1997)  Synthesis of N-Alkyl-2, 3-dimethyl-5-[N-(5-halo-2-methylphenyl)carbamoyl]-6-pyrazinecarboxamides and Their Herbicidal Activity,  22  (3): [10.1584/jpestics.22.218]

Source

Source(1):

• Scientific Literature