ID: ALA2272432

Max Phase: Preclinical

Molecular Formula: C28H31ClN2O3

Molecular Weight: 479.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNC(=O)/C=C(/c2ccc(C(C)(C)C)cc2)c2ccnc(Cl)c2)cc1OC

Standard InChI:  InChI=1S/C28H31ClN2O3/c1-28(2,3)22-9-7-20(8-10-22)23(21-13-15-30-26(29)17-21)18-27(32)31-14-12-19-6-11-24(33-4)25(16-19)34-5/h6-11,13,15-18H,12,14H2,1-5H3,(H,31,32)/b23-18-

Standard InChI Key:  CELGSAPWEZLYGV-NKFKGCMQSA-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: 479.02

Molecular Weight (Monoisotopic): 478.2023

AlogP: 5.84

#Rotatable Bonds: 8

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.89

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.64

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