ID: ALA2272415

Max Phase: Preclinical

Molecular Formula: C24H23ClN2O2

Molecular Weight: 406.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C(=C/C(=O)NCCc2ccc(O)cc2)c2ccnc(Cl)c2)c(C)c1

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

Standard InChI Key:  YYRFKXCUQCXXBK-PXLXIMEGSA-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: 4.85

#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: 0.89

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.63

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