ID: ALA3182682

Max Phase: Preclinical

Molecular Formula: C24H20N8O3

Molecular Weight: 468.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(-c4nnn[nH]4)c3)C2=O)cc1

Standard InChI:  InChI=1S/C24H20N8O3/c1-15-7-9-17(10-8-15)25-21(33)14-32-23(34)20(26-24(32)35)13-19-6-3-11-31(19)18-5-2-4-16(12-18)22-27-29-30-28-22/h2-13H,14H2,1H3,(H,25,33)(H,26,35)(H,27,28,29,30)/b20-13-

Standard InChI Key:  MYGHXVBIAHVAJW-MOSHPQCFSA-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: 468.48

Molecular Weight (Monoisotopic): 468.1658

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 137.90

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.28

CX Basic pKa:

CX LogP: 2.49

CX LogD: 0.89

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays