2-[2-(2-chlorophenoxy)-4-hydroxy-phenyl]acetic acid

ID: ALA5191835

Chembl Id: CHEMBL5191835

PubChem CID: 168286938

Max Phase: Preclinical

Molecular Formula: C14H11ClO4

Molecular Weight: 278.69

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(O)cc1Oc1ccccc1Cl

Standard InChI:  InChI=1S/C14H11ClO4/c15-11-3-1-2-4-12(11)19-13-8-10(16)6-5-9(13)7-14(17)18/h1-6,8,16H,7H2,(H,17,18)

Standard InChI Key:  AMHXRNDEHCSZKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191835

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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: 278.69

Molecular Weight (Monoisotopic): 278.0346

AlogP: 3.47

#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: 3.55

CX Basic pKa: ┄

CX LogP: 3.41

CX LogD: 0.04

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.04

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