ID: ALA5194429

Max Phase: Preclinical

Molecular Formula: C15H14O3

Molecular Weight: 242.27

Representations

Canonical SMILES:  O=C(O)Cc1ccc(O)cc1Cc1ccccc1

Standard InChI:  InChI=1S/C15H14O3/c16-14-7-6-12(10-15(17)18)13(9-14)8-11-4-2-1-3-5-11/h1-7,9,16H,8,10H2,(H,17,18)

Standard InChI Key:  SYSSEELXNKGLMA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 242.27

Molecular Weight (Monoisotopic): 242.0943

AlogP: 2.61

#Rotatable Bonds: 4

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: 4.33

CX Basic pKa:

CX LogP: 3.40

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 0.59

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