ID: ALA3746419

Max Phase: Preclinical

Molecular Formula: C22H16N6O

Molecular Weight: 380.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ncnc2[nH]cnc12)c1ccccc1-c1cccc(-n2cccc2)c1

Standard InChI:  InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)18-9-2-1-8-17(18)15-6-5-7-16(12-15)28-10-3-4-11-28/h1-14H,(H2,23,24,25,26,27,29)

Standard InChI Key:  HLTGXRCKIZVVJJ-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: 380.41

Molecular Weight (Monoisotopic): 380.1386

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa: 1.34

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.37

References

1. Marton Z, Guillon R, Krimm I, Preeti, Rahimova R, Egron D, Jordheim LP, Aghajari N, Dumontet C, Périgaud C, Lionne C, Peyrottes S, Chaloin L..  (2015)  Identification of Noncompetitive Inhibitors of Cytosolic 5'-Nucleotidase II Using a Fragment-Based Approach.,  58  (24): [PMID:26599519] [10.1021/acs.jmedchem.5b01616]

Source

Source(1):

• Scientific Literature