2-(4-hydroxy-2-phenoxy-phenyl)acetic acid

ID: ALA5181927

Chembl Id: CHEMBL5181927

PubChem CID: 67375311

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(O)cc1Oc1ccccc1

Standard InChI:  InChI=1S/C14H12O4/c15-11-7-6-10(8-14(16)17)13(9-11)18-12-4-2-1-3-5-12/h1-7,9,15H,8H2,(H,16,17)

Standard InChI Key:  CFSRLUGJCGONGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181927

   2-(4-Hydroxy-2-phenoxyphenyl)acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.25

Molecular Weight (Monoisotopic): 244.0736

AlogP: 2.81

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.71

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: -0.50

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 0.27

References

1. Tian Y, Shehata MA, Gauger SJ, Ng CKL, Solbak S, Thiesen L, Bruus-Jensen J, Krall J, Bundgaard C, Gibson KM, Wellendorph P, Frølund B..  (2022)  Discovery and Optimization of 5-Hydroxy-Diclofenac toward a New Class of Ligands with Nanomolar Affinity for the CaMKIIα Hub Domain.,  65  (9.0): [PMID:35500061] [10.1021/acs.jmedchem.1c02177]

Source

Source(1):

• Scientific Literature