ID: ALA5198167

Max Phase: Preclinical

Molecular Formula: C14H11ClN4O2

Molecular Weight: 302.72

Representations

Canonical SMILES:  Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1

Standard InChI:  InChI=1S/C14H11ClN4O2/c15-11-3-1-2-4-13(11)21-12-6-5-10(20)7-9(12)8-14-16-18-19-17-14/h1-7,20H,8H2,(H,16,17,18,19)

Standard InChI Key:  DYKHACGUKFLZOC-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: 302.72

Molecular Weight (Monoisotopic): 302.0571

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 83.92

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.83

CX Basic pKa:

CX LogP: 2.99

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.07

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