ID: ALA1997839

Max Phase: Preclinical

Molecular Formula: C25H21NO4

Molecular Weight: 399.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cn(-c2ccc(O)cc2C)c2cc(-c3ccccc3)ccc2c1=O

Standard InChI:  InChI=1S/C25H21NO4/c1-3-30-25(29)21-15-26(22-12-10-19(27)13-16(22)2)23-14-18(9-11-20(23)24(21)28)17-7-5-4-6-8-17/h4-15,27H,3H2,1-2H3

Standard InChI Key:  XDFBBEWLYKTKAC-UHFFFAOYSA-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: 399.45

Molecular Weight (Monoisotopic): 399.1471

AlogP: 4.85

#Rotatable Bonds: 4

Polar Surface Area: 68.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa: 1.85

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays