ID: ALA2272999

Max Phase: Preclinical

Molecular Formula: C18H23ClN2O3

Molecular Weight: 350.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCCOC(=O)/C(C#N)=C(/NCc1ccc(Cl)cc1)C(C)C

Standard InChI:  InChI=1S/C18H23ClN2O3/c1-4-23-9-10-24-18(22)16(11-20)17(13(2)3)21-12-14-5-7-15(19)8-6-14/h5-8,13,21H,4,9-10,12H2,1-3H3/b17-16+

Standard InChI Key:  XORBJMBVBBUMDO-WUKNDPDISA-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: 350.85

Molecular Weight (Monoisotopic): 350.1397

AlogP: 3.44

#Rotatable Bonds: 9

Polar Surface Area: 71.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: -1.12

References

1. Wang Q, Sun H, Cao H, Cheng M, Huang R..  (2003)  Synthesis and herbicidal activity of 2-cyano-3-substituted-pyridinemethylaminoacrylates.,  51  (17): [PMID:12903965] [10.1021/jf034067s]

Source

Source(1):

• Scientific Literature