ID: ALA2272420

Max Phase: Preclinical

Molecular Formula: C26H28N2O3

Molecular Weight: 416.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNC(=O)/C=C(\c2ccncc2)c2ccc(C)c(C)c2)cc1OC

Standard InChI:  InChI=1S/C26H28N2O3/c1-18-5-7-22(15-19(18)2)23(21-10-12-27-13-11-21)17-26(29)28-14-9-20-6-8-24(30-3)25(16-20)31-4/h5-8,10-13,15-17H,9,14H2,1-4H3,(H,28,29)/b23-17+

Standard InChI Key:  TXBQAXBPPVBGEW-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: 416.52

Molecular Weight (Monoisotopic): 416.2100

AlogP: 4.51

#Rotatable Bonds: 8

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.77

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.52

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