2-(Azetidin-1-yl)-6-hexadecyl-4-methoxypyrimidin-5-ol

ID: ALA4438011

Chembl Id: CHEMBL4438011

PubChem CID: 122478693

Max Phase: Preclinical

Molecular Formula: C24H43N3O2

Molecular Weight: 405.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-22(28)23(29-2)26-24(25-21)27-19-17-20-27/h28H,3-20H2,1-2H3

Standard InChI Key:  OLHNYPMLBNGGOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438011

   ---

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: 405.63

Molecular Weight (Monoisotopic): 405.3355

AlogP: 6.42

#Rotatable Bonds: 17

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: 10.47

CX Basic pKa: 5.25

CX LogP: 7.91

CX LogD: 7.91

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: -0.41

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