ID: ALA3920981

Max Phase: Preclinical

Molecular Formula: C29H30Cl2N4O

Molecular Weight: 521.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCN1CCCC1)c1ccc(Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C29H30Cl2N4O/c30-24-7-5-8-25(31)23(24)19-28-33-26-9-1-2-10-27(26)35(28)20-21-11-13-22(14-12-21)29(36)32-15-6-18-34-16-3-4-17-34/h1-2,5,7-14H,3-4,6,15-20H2,(H,32,36)

Standard InChI Key:  NBEJMBRUXLHQFH-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: 521.49

Molecular Weight (Monoisotopic): 520.1797

AlogP: 6.20

#Rotatable Bonds: 9

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.33

CX LogP: 5.93

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.61

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