ID: ALA446774

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C=C1\CCCc2ccccc2[C@H]1O

Standard InChI:  InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+/t13-/m0/s1

Standard InChI Key:  UADPGHINQMWEAG-FROQITRMSA-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: 218.25

Molecular Weight (Monoisotopic): 218.0943

AlogP: 2.07

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.46

CX Basic pKa:

CX LogP: 2.16

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: 0.54

References

1. Molnár T, Visy J, Simon A, Moldvai I, Temesvári-Major E, Dörnyei G, Fekete EK, Kardos J..  (2008)  Validation of high-affinity binding sites for succinic acid through distinguishable binding of gamma-hydroxybutyric acid receptor-specific NCS 382 antipodes.,  18  (23): [PMID:18945616] [10.1016/j.bmcl.2008.08.083]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays