ID: ALA2272422

Max Phase: Preclinical

Molecular Formula: C24H24N2O2

Molecular Weight: 372.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C(=C/C(=O)NCCc2ccc(O)cc2)c2ccncc2)cc1C

Standard InChI:  InChI=1S/C24H24N2O2/c1-17-3-6-21(15-18(17)2)23(20-10-12-25-13-11-20)16-24(28)26-14-9-19-4-7-22(27)8-5-19/h3-8,10-13,15-16,27H,9,14H2,1-2H3,(H,26,28)/b23-16+

Standard InChI Key:  SNWRFEDVNXTNGJ-XQNSMLJCSA-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: 372.47

Molecular Weight (Monoisotopic): 372.1838

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa: 4.77

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.44

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