ID: ALA5189628

Max Phase: Preclinical

Molecular Formula: C13H13ClO3

Molecular Weight: 252.70

Representations

Canonical SMILES:  O=C(O)/C=C1\CCCc2cc(Cl)ccc2C1O

Standard InChI:  InChI=1S/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+

Standard InChI Key:  KMCKVWGKONABQA-VQHVLOKHSA-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: 252.70

Molecular Weight (Monoisotopic): 252.0553

AlogP: 2.72

#Rotatable Bonds: 1

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: 4.10

CX Basic pKa:

CX LogP: 2.76

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: 0.35

References

1. Tian Y, Shehata MA, Gauger SJ, Veronesi C, Hamborg L, Thiesen L, Bruus-Jensen J, Royssen JS, Leurs U, Larsen ASG, Krall J, Solbak SMØ, Wellendorph P, Frølund B..  (2022)  Exploring the NCS-382 Scaffold for CaMKIIα Modulation: Synthesis, Biochemical Pharmacology, and Biophysical Characterization of Ph-HTBA as a Novel High-Affinity Brain-Penetrant Stabilizer of the CaMKIIα Hub Domain.,  65  (22.0): [PMID:36346645] [10.1021/acs.jmedchem.2c00805]

Source

Source(1):

• Scientific Literature