ethyl 1-((3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl)piperidine-4-carboxylate

ID: ALA5274274

Chembl Id: CHEMBL5274274

Max Phase: Preclinical

Molecular Formula: C15H21NO5

Molecular Weight: 295.33

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN(Cc2oc(C)cc(=O)c2O)CC1

Standard InChI:  InChI=1S/C15H21NO5/c1-3-20-15(19)11-4-6-16(7-5-11)9-13-14(18)12(17)8-10(2)21-13/h8,11,18H,3-7,9H2,1-2H3

Standard InChI Key:  TZDJOGLSJZZNBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274274

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.33

Molecular Weight (Monoisotopic): 295.1420

AlogP: 1.43

#Rotatable Bonds: 4

Polar Surface Area: 79.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.14

CX Basic pKa: 6.26

CX LogP: 0.99

CX LogD: 0.94

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -0.33

References

1. He M, Fan M, Peng Z, Wang G..  (2021)  An overview of hydroxypyranone and hydroxypyridinone as privileged scaffolds for novel drug discovery.,  221  [PMID:34023737] [10.1016/j.ejmech.2021.113546]

Source

Source(1):

• Scientific Literature