ID: ALA1610519

Max Phase: Preclinical

Molecular Formula: C25H20N2O4

Molecular Weight: 412.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(C(=O)O)c1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b11-7+,22-16+

Standard InChI Key:  MBAWBYVTCDXOIY-FGLICBMKSA-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: 412.45

Molecular Weight (Monoisotopic): 412.1423

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 4.27

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays