ID: ALA357371

Max Phase: Preclinical

Molecular Formula: C16H10N4O2

Molecular Weight: 290.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2c(n1-c1ccccc1)C(=O)c1nccnc1C2=O

Standard InChI:  InChI=1S/C16H10N4O2/c1-9-19-13-14(20(9)10-5-3-2-4-6-10)16(22)12-11(15(13)21)17-7-8-18-12/h2-8H,1H3

Standard InChI Key:  RNGSEGCQCZADHD-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: 290.28

Molecular Weight (Monoisotopic): 290.0804

AlogP: 1.75

#Rotatable Bonds: 1

Polar Surface Area: 77.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.72

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -0.58

References

1. Yoo HW, Suh ME, Park SW..  (1998)  Synthesis and cytotoxicity of 2-methyl-4, 9-dihydro-1-substituted-1H-imidazo[4,5-g]quinoxaline-4,9-diones and 2,3-disubstituted-5,10-pyrazino[2,3-g]quinoxalinediones.,  41  (24): [PMID:9822542] [10.1021/jm970695n]

Source

Source(1):

• Scientific Literature