ID: ALA2286632

Max Phase: Preclinical

Molecular Formula: C18H21FN4O2

Molecular Weight: 344.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(F)ccc1C

Standard InChI:  InChI=1S/C18H21FN4O2/c1-5-8-20-17(24)15-16(22-12(4)11(3)21-15)18(25)23-14-9-13(19)7-6-10(14)2/h6-7,9H,5,8H2,1-4H3,(H,20,24)(H,23,25)

Standard InChI Key:  REVJVAJXGQPYFM-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: 344.39

Molecular Weight (Monoisotopic): 344.1649

AlogP: 2.93

#Rotatable Bonds: 5

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: 11.79

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.76

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