ID: ALA2172356

Max Phase: Preclinical

Molecular Formula: C17H31N3O2

Molecular Weight: 309.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N(C)C)nc(CCCCCCCCCCO)c1O

Standard InChI:  InChI=1S/C17H31N3O2/c1-14-16(22)15(19-17(18-14)20(2)3)12-10-8-6-4-5-7-9-11-13-21/h21-22H,4-13H2,1-3H3

Standard InChI Key:  VFFBEOUFULTFSB-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: 309.45

Molecular Weight (Monoisotopic): 309.2416

AlogP: 3.21

#Rotatable Bonds: 11

Polar Surface Area: 69.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.36

CX Basic pKa: 5.02

CX LogP: 3.62

CX LogD: 3.61

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -0.10

References

1. Arce PM, Goldschmidt R, Khdour OM, Madathil MM, Jaruvangsanti J, Dey S, Fash DM, Armstrong JS, Hecht SM..  (2012)  Analysis of the structural and mechanistic factors in antioxidants that preserve mitochondrial function and confer cytoprotection.,  20  (17): [PMID:22883028] [10.1016/j.bmc.2012.07.005]

2. Goldschmidt R, Arce PM, Khdour OM, Collin VC, Dey S, Jaruvangsanti J, Fash DM, Hecht SM..  (2013)  Effects of cytoprotective antioxidants on lymphocytes from representative mitochondrial neurodegenerative diseases.,  21  (4): [PMID:23313093] [10.1016/j.bmc.2012.11.051]

3. Khdour OM, Arce PM, Roy B, Hecht SM..  (2013)  An optimized pyrimidinol multifunctional radical quencher.,  4  (8): [PMID:24900738] [10.1021/ml400130z]

4.  (2015)  Multifunctional radical quenchers and their uses, 

Source

Source(2):

• Scientific Literature
• BindingDB Database