ID: ALA129385

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(CCc2ccccc2)[nH]n1

Standard InChI:  InChI=1S/C12H12N2O2/c15-12(16)11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)

Standard InChI Key:  HHEBXMNODWRUEV-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: 216.24

Molecular Weight (Monoisotopic): 216.0899

AlogP: 1.89

#Rotatable Bonds: 4

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.19

CX Basic pKa: 0.39

CX LogP: 2.62

CX LogD: -0.83

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -0.81

References

1. van Herk T, Brussee J, van den Nieuwendijk AM, van der Klein PA, IJzerman AP, Stannek C, Burmeister A, Lorenzen A..  (2003)  Pyrazole derivatives as partial agonists for the nicotinic acid receptor.,  46  (18): [PMID:12930155] [10.1021/jm030888c]

2. Raje M, Hin N, Duvall B, Ferraris DV, Berry JF, Thomas AG, Alt J, Rojas C, Slusher BS, Tsukamoto T..  (2013)  Synthesis of kojic acid derivatives as secondary binding site probes of D-amino acid oxidase.,  23  (13): [PMID:23683589] [10.1016/j.bmcl.2013.04.062]

Source

Source(1):

• Scientific Literature