ID: ALA5269541

Max Phase: Preclinical

Molecular Formula: C29H23NO4

Molecular Weight: 449.51

Representations

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C/C1=C\c1ccccc1

Standard InChI:  InChI=1S/C29H23NO4/c31-28(14-12-23-11-13-26-27(17-23)34-20-33-26)30-18-24(15-21-7-3-1-4-8-21)29(32)25(19-30)16-22-9-5-2-6-10-22/h1-17H,18-20H2/b14-12+,24-15+,25-16+

Standard InChI Key:  ILFANWLKOIDGAP-QGUFRGFCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.51

Molecular Weight (Monoisotopic): 449.1627

AlogP: 5.01

#Rotatable Bonds: 4

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -0.06

References

1. Moreira J, Saraiva L, Pinto MM, Cidade H..  (2020)  Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies.,  192  [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source

Source(1):

• Scientific Literature