ID: ALA3187969

Max Phase: Preclinical

Molecular Formula: C24H17ClN6O4

Molecular Weight: 488.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CNC(=O)c1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C24H17ClN6O4/c25-16-5-7-17(8-6-16)28-21(32)13-31-23(34)20(29-24(31)35)12-19-2-1-11-30(19)18-9-3-15(4-10-18)22(33)27-14-26/h1-12H,13H2,(H,27,33)(H,28,32)(H,29,35)/b20-12-

Standard InChI Key:  OQMZLFHZOOVBEY-NDENLUEZSA-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: 488.89

Molecular Weight (Monoisotopic): 488.1000

AlogP: 2.87

#Rotatable Bonds: 6

Polar Surface Area: 136.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays