ID: ALA388471

Max Phase: Preclinical

Molecular Formula: C6H6N2O2

Molecular Weight: 138.13

Molecule Type: Small molecule

Representations

Synonyms (1): Cupferron
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=NN(O)c1ccccc1

Standard InChI:  InChI=1S/C6H6N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,10H

Standard InChI Key:  DAHPIMYBWVSMKQ-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: 138.13

Molecular Weight (Monoisotopic): 138.0429

AlogP: 1.56

#Rotatable Bonds: 2

Polar Surface Area: 52.90

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.89

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.46

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.50

Np Likeness Score: -0.31

References

1. Bourque JR, Burley RK, Bearne SL..  (2007)  Intermediate analogue inhibitors of mandelate racemase: N-Hydroxyformanilide and cupferron.,  17  (1): [PMID:17055725] [10.1016/j.bmcl.2006.09.079]

2. Massarelli I, Imbriani M, Coi A, Saraceno M, Carli N, Bianucci AM..  (2009)  Development of QSAR models for predicting hepatocarcinogenic toxicity of chemicals.,  44  (9): [PMID:19272677] [10.1016/j.ejmech.2009.02.014]

Source

Source(1):

• Scientific Literature