ID: ALA2272419

Max Phase: Preclinical

Molecular Formula: C24H24N2O

Molecular Weight: 356.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C(=C/C(=O)NCCc2ccccc2)c2ccncc2)cc1C

Standard InChI:  InChI=1S/C24H24N2O/c1-18-8-9-22(16-19(18)2)23(21-11-13-25-14-12-21)17-24(27)26-15-10-20-6-4-3-5-7-20/h3-9,11-14,16-17H,10,15H2,1-2H3,(H,26,27)/b23-17+

Standard InChI Key:  PVSQUEFFXNLPFS-HAVVHWLPSA-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: 356.47

Molecular Weight (Monoisotopic): 356.1889

AlogP: 4.49

#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: 4.77

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.70

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