ID: ALA1412977

Max Phase: Preclinical

Molecular Formula: C26H24N4O4

Molecular Weight: 456.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C26H24N4O4/c1-29(17-18-8-4-3-5-9-18)23(31)16-27-25(32)24-21-10-6-7-11-22(21)26(33)30(28-24)19-12-14-20(34-2)15-13-19/h3-15H,16-17H2,1-2H3,(H,27,32)

Standard InChI Key:  YPGYOBBZUUCZLW-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: 456.50

Molecular Weight (Monoisotopic): 456.1798

AlogP: 2.78

#Rotatable Bonds: 7

Polar Surface Area: 93.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.83

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays