4-Cyclobutoxy-6-hexadecyl-2-(pyrrolidin-1-yl)pyrimidin-5-ol

ID: ALA4441883

Chembl Id: CHEMBL4441883

PubChem CID: 122478798

Max Phase: Preclinical

Molecular Formula: C28H49N3O2

Molecular Weight: 459.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCc1nc(N2CCCC2)nc(OC2CCC2)c1O

Standard InChI:  InChI=1S/C28H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-25-26(32)27(33-24-19-18-20-24)30-28(29-25)31-22-16-17-23-31/h24,32H,2-23H2,1H3

Standard InChI Key:  XNSZBYBBEFPKBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441883

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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: 459.72

Molecular Weight (Monoisotopic): 459.3825

AlogP: 7.74

#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: 5.20

CX LogP: 9.34

CX LogD: 9.34

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -0.25

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