ID: ALA5269664

Max Phase: Preclinical

Molecular Formula: C22H22N4O2

Molecular Weight: 374.44

Representations

Canonical SMILES:  O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccn2)CC1

Standard InChI:  InChI=1S/C22H22N4O2/c27-21(19-5-3-11-25-20(19)17-6-12-23-13-7-17)26-14-8-22(28,9-15-26)16-18-4-1-2-10-24-18/h1-7,10-13,28H,8-9,14-16H2

Standard InChI Key:  CFUZDIHJEMMDOQ-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: 374.44

Molecular Weight (Monoisotopic): 374.1743

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 79.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.21

CX LogP: 0.94

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.00

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