2-[5-hydroxy-2-(2-hydroxyphenoxy)phenyl]acetic acid

ID: ALA5178954

Chembl Id: CHEMBL5178954

PubChem CID: 168272239

Max Phase: Preclinical

Molecular Formula: C14H12O5

Molecular Weight: 260.25

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1cc(O)ccc1Oc1ccccc1O

Standard InChI:  InChI=1S/C14H12O5/c15-10-5-6-12(9(7-10)8-14(17)18)19-13-4-2-1-3-11(13)16/h1-7,15-16H,8H2,(H,17,18)

Standard InChI Key:  WHFREMVVJUWBMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178954

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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: 260.25

Molecular Weight (Monoisotopic): 260.0685

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 86.99

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.49

CX Basic pKa: ┄

CX LogP: 2.50

CX LogD: -0.91

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: 0.55

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