ID: ALA2272424

Max Phase: Preclinical

Molecular Formula: C23H21ClN2O

Molecular Weight: 376.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C(=C/C(=O)NCCc2ccccc2)c2ccnc(Cl)c2)cc1

Standard InChI:  InChI=1S/C23H21ClN2O/c1-17-7-9-19(10-8-17)21(20-12-14-25-22(24)15-20)16-23(27)26-13-11-18-5-3-2-4-6-18/h2-10,12,14-16H,11,13H2,1H3,(H,26,27)/b21-16-

Standard InChI Key:  XDZMAFRNCWFKEY-PGMHBOJBSA-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: 376.89

Molecular Weight (Monoisotopic): 376.1342

AlogP: 4.83

#Rotatable Bonds: 6

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.89

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.78

References

1. Xiao Y, Yang X, Li B, Yuan H, Wan S, Xu Y, Qin Z..  (2011)  Design, synthesis and antifungal/insecticidal evaluation of novel cinnamide derivatives.,  16  (11): [PMID:22027951] [10.3390/molecules16118945]

Source

Source(1):

• Scientific Literature