ID: ALA1463596

Max Phase: Preclinical

Molecular Formula: C24H22N2O6

Molecular Weight: 434.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1

Standard InChI:  InChI=1S/C24H22N2O6/c25-19(27)13-31-15-9-7-14(8-10-15)21-20-22(28)17-5-1-2-6-18(17)32-23(20)24(29)26(21)12-16-4-3-11-30-16/h1-2,5-10,16,21H,3-4,11-13H2,(H2,25,27)

Standard InChI Key:  RGFIBOJJHMMWEH-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: 434.45

Molecular Weight (Monoisotopic): 434.1478

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 112.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays