ID: ALA2272413

Max Phase: Preclinical

Molecular Formula: C24H23ClN2O2

Molecular Weight: 406.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(/C(=C/C(=O)NCCc2ccc(O)cc2)c2ccnc(Cl)c2)cc1

Standard InChI:  InChI=1S/C24H23ClN2O2/c1-2-17-3-7-19(8-4-17)22(20-12-14-26-23(25)15-20)16-24(29)27-13-11-18-5-9-21(28)10-6-18/h3-10,12,14-16,28H,2,11,13H2,1H3,(H,27,29)/b22-16-

Standard InChI Key:  OWIOODYGVYTNED-JWGURIENSA-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: 406.91

Molecular Weight (Monoisotopic): 406.1448

AlogP: 4.79

#Rotatable Bonds: 7

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: 0.89

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -0.49

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