ID: ALA5182530

Max Phase: Preclinical

Molecular Formula: C21H22O3

Molecular Weight: 322.40

Representations

Canonical SMILES:  O=C(O)/C=C1\CCCc2c(CCc3ccccc3)cccc2C1O

Standard InChI:  InChI=1S/C21H22O3/c22-20(23)14-17-9-5-10-18-16(8-4-11-19(18)21(17)24)13-12-15-6-2-1-3-7-15/h1-4,6-8,11,14,21,24H,5,9-10,12-13H2,(H,22,23)/b17-14+

Standard InChI Key:  IAUAVDJCRIKNSY-SAPNQHFASA-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: 322.40

Molecular Weight (Monoisotopic): 322.1569

AlogP: 3.85

#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: 4.49

CX Basic pKa:

CX LogP: 4.70

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: 0.67

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