2-(Azetidinyl-1-yl)-6-hexadecyl-4-methylpyrimidinol-5-ol

ID: ALA4513328

Chembl Id: CHEMBL4513328

PubChem CID: 122478807

Max Phase: Preclinical

Molecular Formula: C24H43N3O

Molecular Weight: 389.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-23(28)21(2)25-24(26-22)27-19-17-20-27/h28H,3-20H2,1-2H3

Standard InChI Key:  UALYYJKVMMHOCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4513328

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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: 389.63

Molecular Weight (Monoisotopic): 389.3406

AlogP: 6.72

#Rotatable Bonds: 16

Polar Surface Area: 49.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.34

CX Basic pKa: 4.95

CX LogP: 7.61

CX LogD: 7.61

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.44

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