ID: ALA2286618

Max Phase: Preclinical

Molecular Formula: C16H17ClN4O2

Molecular Weight: 332.79

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H17ClN4O2/c1-8-5-6-11(17)7-12(8)21-16(23)14-13(15(22)18-4)19-9(2)10(3)20-14/h5-7H,1-4H3,(H,18,22)(H,21,23)

Standard InChI Key:  DRGNYRQNMREPFD-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: 332.79

Molecular Weight (Monoisotopic): 332.1040

AlogP: 2.67

#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: 11.68

CX Basic pKa:

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.53

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