ID: ALA2272416

Max Phase: Preclinical

Molecular Formula: C26H27ClN2O2

Molecular Weight: 434.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(/C(=C/C(=O)NCCc2ccc(O)cc2)c2ccnc(Cl)c2)cc1

Standard InChI:  InChI=1S/C26H27ClN2O2/c1-26(2,3)21-8-6-19(7-9-21)23(20-13-15-28-24(27)16-20)17-25(31)29-14-12-18-4-10-22(30)11-5-18/h4-11,13,15-17,30H,12,14H2,1-3H3,(H,29,31)/b23-17-

Standard InChI Key:  QLIIWDHCKAGWPF-QJOMJCCJSA-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: 434.97

Molecular Weight (Monoisotopic): 434.1761

AlogP: 5.53

#Rotatable Bonds: 6

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: 0.89

CX LogP: 5.85

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.58

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