ID: ALA4207721

Max Phase: Preclinical

Molecular Formula: C31H46N2OS

Molecular Weight: 494.79

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H46N2OS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-23-33(22-6-4-2)26-18-20-28-30(24-26)35-31-25-27(34)19-21-29(31)32-28/h18-21,24-25H,3-17,22-23H2,1-2H3

Standard InChI Key:  BXEOFPLCXIEENT-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: 494.79

Molecular Weight (Monoisotopic): 494.3331

AlogP: 9.46

#Rotatable Bonds: 18

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: 4.46

CX LogP: 10.20

CX LogD: 10.20

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: -0.83

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