ID: ALA578171

Max Phase: Preclinical

Molecular Formula: C14H12O3

Molecular Weight: 228.25

Molecule Type: Small molecule

Representations

Synonyms (1): Benzylic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)C(O)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)

Standard InChI Key:  UKXSKSHDVLQNKG-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 228.25

Molecular Weight (Monoisotopic): 228.0786

AlogP: 2.01

#Rotatable Bonds: 3

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: 3.70

CX Basic pKa:

CX LogP: 2.56

CX LogD: -0.75

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -0.19

References

1. Bora-Tatar G, Dayangaç-Erden D, Demir AS, Dalkara S, Yelekçi K, Erdem-Yurter H..  (2009)  Molecular modifications on carboxylic acid derivatives as potent histone deacetylase inhibitors: Activity and docking studies.,  17  (14): [PMID:19520580] [10.1016/j.bmc.2009.05.042]

2. Harty M, Nagar M, Atkinson L, Legay CM, Derksen DJ, Bearne SL..  (2014)  Inhibition of serine and proline racemases by substrate-product analogues.,  24  (1): [PMID:24314397] [10.1016/j.bmcl.2013.10.061]

Source

Source(1):

• Scientific Literature