ID: ALA5206854

Max Phase: Preclinical

Molecular Formula: C14H10ClNO6

Molecular Weight: 323.69

Representations

Canonical SMILES:  O=C(O)Cc1cc(O)ccc1Oc1ccc([N+](=O)[O-])cc1Cl

Standard InChI:  InChI=1S/C14H10ClNO6/c15-11-7-9(16(20)21)1-3-13(11)22-12-4-2-10(17)5-8(12)6-14(18)19/h1-5,7,17H,6H2,(H,18,19)

Standard InChI Key:  WXWANILYYVBEAY-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: 323.69

Molecular Weight (Monoisotopic): 323.0197

AlogP: 3.37

#Rotatable Bonds: 5

Polar Surface Area: 109.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.02

CX Basic pKa:

CX LogP: 3.35

CX LogD: -0.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.53

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