ID: ALA2286639

Max Phase: Preclinical

Molecular Formula: C19H23FN4O2

Molecular Weight: 358.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H23FN4O2/c1-10-7-8-13(20)9-14(10)23-17(25)15-16(18(26)24-19(4,5)6)22-12(3)11(2)21-15/h7-9H,1-6H3,(H,23,25)(H,24,26)

Standard InChI Key:  NNSYKBQOROPSLI-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: 358.42

Molecular Weight (Monoisotopic): 358.1805

AlogP: 3.32

#Rotatable Bonds: 3

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: 12.02

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -1.62

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