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

ID: ALA4561902

Chembl Id: CHEMBL4561902

PubChem CID: 132578430

Max Phase: Preclinical

Molecular Formula: C26H47N3O2

Molecular Weight: 433.68

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-24(30)25(31-22(2)3)28-26(27-23)29-20-18-21-29/h22,30H,4-21H2,1-3H3

Standard InChI Key:  QXCQOISBDVKUJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4561902

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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: 433.68

Molecular Weight (Monoisotopic): 433.3668

AlogP: 7.20

#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: 10.45

CX Basic pKa: 5.20

CX LogP: 8.69

CX LogD: 8.68

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.52

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