ID: ALA2286619

Max Phase: Preclinical

Molecular Formula: C17H19ClN4O2

Molecular Weight: 346.82

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H19ClN4O2/c1-5-19-16(23)14-15(21-11(4)10(3)20-14)17(24)22-13-8-12(18)7-6-9(13)2/h6-8H,5H2,1-4H3,(H,19,23)(H,22,24)

Standard InChI Key:  TVXJOIBVAFPZKE-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: 346.82

Molecular Weight (Monoisotopic): 346.1197

AlogP: 3.06

#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: 11.79

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.89

Np Likeness Score: -1.68

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