ID: ALA5281369

Max Phase: Preclinical

Molecular Formula: C26H28N2O2

Molecular Weight: 400.52

Representations

Canonical SMILES:  Cc1ccc(-c2ccnc(C)c2)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C26H28N2O2/c1-19-8-9-23(22-10-13-27-20(2)17-22)24(16-19)25(29)28-14-11-26(30,12-15-28)18-21-6-4-3-5-7-21/h3-10,13,16-17,30H,11-12,14-15,18H2,1-2H3

Standard InChI Key:  XOLGYAQPQLGXGZ-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: 400.52

Molecular Weight (Monoisotopic): 400.2151

AlogP: 4.58

#Rotatable Bonds: 4

Polar Surface Area: 53.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.43

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -0.60

References

1. Koike T, Yoshikawa M, Ando HK, Farnaby W, Nishi T, Watanabe E, Yano J, Miyamoto M, Kondo S, Ishii T, Kuroita T..  (2021)  Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).,  64  (16.0): [PMID:34387987] [10.1021/acs.jmedchem.1c00864]

Source

Source(1):

• Scientific Literature