ID: ALA2286935

Max Phase: Preclinical

Molecular Formula: C15H19ClN2O

Molecular Weight: 278.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(C#N)C(=O)NC(C)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H19ClN2O/c1-10(2)8-13(9-17)15(19)18-11(3)12-4-6-14(16)7-5-12/h4-7,10-11,13H,8H2,1-3H3,(H,18,19)

Standard InChI Key:  JJHBARIXUKVKRV-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: 278.78

Molecular Weight (Monoisotopic): 278.1186

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.16

References

1. MANABE A, MAEDA K, ENOMOTO M, TAKANO H, KATOH T, YAMADA Y, OGURI Y.  (2002)  Synthesis and Fungicidal Activity of -Cyanoacetamide Derivatives: Discovery of a New Rice Blast Fungicide, Diclocymet (S-2900),  27  (3): [10.1584/jpestics.27.257]

Source

Source(1):

• Scientific Literature