2-(Azetidin-1-yl)-4-ethoxy-6-hexadecylpyrimidin-5-ol

ID: ALA4458572

Chembl Id: CHEMBL4458572

PubChem CID: 122478641

Max Phase: Preclinical

Molecular Formula: C25H45N3O2

Molecular Weight: 419.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OCC)c1O

Standard InChI:  InChI=1S/C25H45N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23(29)24(30-4-2)27-25(26-22)28-20-18-21-28/h29H,3-21H2,1-2H3

Standard InChI Key:  KOAJMOPBTDYVNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4458572

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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: 419.65

Molecular Weight (Monoisotopic): 419.3512

AlogP: 6.81

#Rotatable Bonds: 18

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: 10.46

CX Basic pKa: 5.23

CX LogP: 8.27

CX LogD: 8.27

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.26

Np Likeness Score: -0.53

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