ID: ALA2286624

Max Phase: Preclinical

Molecular Formula: C19H23ClN4O2

Molecular Weight: 374.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(Cl)ccc1C

Standard InChI:  InChI=1S/C19H23ClN4O2/c1-6-11(3)21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-9-14(20)8-7-10(15)2/h7-9,11H,6H2,1-5H3,(H,21,25)(H,24,26)

Standard InChI Key:  WXKKMQRZYQBAIF-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: 374.87

Molecular Weight (Monoisotopic): 374.1510

AlogP: 3.84

#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: 11.90

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.69

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