2-(Azetidin-1-yl)-4-methyl-6-(pentadecyloxy)pyrimidin-5-ol

ID: ALA4437253

Chembl Id: CHEMBL4437253

PubChem CID: 122478593

Max Phase: Preclinical

Molecular Formula: C23H41N3O2

Molecular Weight: 391.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCOc1nc(N2CCC2)nc(C)c1O

Standard InChI:  InChI=1S/C23H41N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-22-21(27)20(2)24-23(25-22)26-17-16-18-26/h27H,3-19H2,1-2H3

Standard InChI Key:  OHYJVZVZLSTQAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437253

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.60

Molecular Weight (Monoisotopic): 391.3199

AlogP: 6.17

#Rotatable Bonds: 16

Polar Surface Area: 58.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.53

CX Basic pKa: 5.42

CX LogP: 7.20

CX LogD: 7.20

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -0.60

References

1. Chevalier A, Alam MP, Khdour OM, Schmierer M, Arce PM, Cripe CD, Hecht SM..  (2016)  Optimization of pyrimidinol antioxidants as mitochondrial protective agents: ATP production and metabolic stability.,  24  (21): [PMID:27624526] [10.1016/j.bmc.2016.08.039]

Source

Source(1):

• Scientific Literature