2-(azetidin-1-yl)-4-cyclobutoxy-6-hexadecylpyrimidin-5-ol

ID: ALA4082722

Chembl Id: CHEMBL4082722

PubChem CID: 122478640

Max Phase: Preclinical

Molecular Formula: C27H47N3O2

Molecular Weight: 445.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC2CCC2)c1O

Standard InChI:  InChI=1S/C27H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-25(31)26(32-23-18-16-19-23)29-27(28-24)30-21-17-22-30/h23,31H,2-22H2,1H3

Standard InChI Key:  JWKXOOQHCNSWGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4082722

   ---

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

Calculated Properties

Molecular Weight: 445.69

Molecular Weight (Monoisotopic): 445.3668

AlogP: 7.35

#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: 10.44

CX Basic pKa: 5.19

CX LogP: 8.82

CX LogD: 8.82

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -0.27

References

1. Chevalier A, Khdour OM, Schmierer M, Bandyopadhyay I, Hecht SM..  (2017)  Influence of substituent heteroatoms on the cytoprotective properties of pyrimidinol antioxidants.,  25  (5): [PMID:28189395] [10.1016/j.bmc.2017.01.030]

2. 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