ID: ALA3924545

Max Phase: Preclinical

Molecular Formula: C26H27N3O

Molecular Weight: 397.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C(C)(C)C)c1NC(=O)Cn1c(-c2ccccc2)nc2ccccc21

Standard InChI:  InChI=1S/C26H27N3O/c1-18-11-10-14-20(26(2,3)4)24(18)28-23(30)17-29-22-16-9-8-15-21(22)27-25(29)19-12-6-5-7-13-19/h5-16H,17H2,1-4H3,(H,28,30)

Standard InChI Key:  DOHIDGOCWPMHEC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 397.52

Molecular Weight (Monoisotopic): 397.2154

AlogP: 5.95

#Rotatable Bonds: 4

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.42

CX Basic pKa: 4.94

CX LogP: 6.48

CX LogD: 6.48

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.45

References

1. Kim T, Yang HY, Park BG, Jung SY, Park JH, Park KD, Min SJ, Tae J, Yang H, Cho S, Cho SJ, Song H, Mook-Jung I, Lee J, Pae AN..  (2017)  Discovery of benzimidazole derivatives as modulators of mitochondrial function: A potential treatment for Alzheimer's disease.,  125  [PMID:27855359] [10.1016/j.ejmech.2016.11.017]

Source

Source(1):

• Scientific Literature