ID: ALA4214062

Max Phase: Preclinical

Molecular Formula: C28H40N2OS

Molecular Weight: 452.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCN(C)c1ccc2nc3ccc(=O)cc-3sc2c1

Standard InChI:  InChI=1S/C28H40N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30(2)23-16-18-25-27(21-23)32-28-22-24(31)17-19-26(28)29-25/h16-19,21-22H,3-15,20H2,1-2H3

Standard InChI Key:  KRYQENKIPCDYOU-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: 452.71

Molecular Weight (Monoisotopic): 452.2861

AlogP: 8.29

#Rotatable Bonds: 15

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.79

CX LogP: 8.87

CX LogD: 8.87

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -0.95

References

1. Roy Chowdhury S, Khdour OM, Bandyopadhyay I, Hecht SM..  (2017)  Lipophilic methylene violet analogues as modulators of mitochondrial function and dysfunction.,  25  (20): [PMID:28927904] [10.1016/j.bmc.2017.08.021]

2. Khdour OM, Bandyopadhyay I, Visavadiya NP, Roy Chowdhury S, Hecht SM..  (2018)  Phenothiazine antioxidants increase mitochondrial biogenesis and frataxin levels in Friedreich's ataxia cells.,  9  (9): [PMID:30288223] [10.1039/C8MD00274F]

Source

Source(1):

• Scientific Literature