2-(4-methylcyclohex-3-enyl)propan-2-yl 2-(4-hydroxypiperidin-1-yl)acetate

ID: ALA4165576

Chembl Id: CHEMBL4165576

PubChem CID: 145956095

Max Phase: Preclinical

Molecular Formula: C17H29NO3

Molecular Weight: 295.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=CCC(C(C)(C)OC(=O)CN2CCC(O)CC2)CC1

Standard InChI:  InChI=1S/C17H29NO3/c1-13-4-6-14(7-5-13)17(2,3)21-16(20)12-18-10-8-15(19)9-11-18/h4,14-15,19H,5-12H2,1-3H3

Standard InChI Key:  ZFLZSVGVTWXXOU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4165576

    ---

Associated Targets(non-human)

Adrb1 Adrenergic receptor beta (703 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Smooth muscle of trachea (74 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 295.42Molecular Weight (Monoisotopic): 295.2147AlogP: 2.51#Rotatable Bonds: 4
Polar Surface Area: 49.77Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.32CX LogP: 1.82CX LogD: 1.79
Aromatic Rings: Heavy Atoms: 21QED Weighted: 0.64Np Likeness Score: 0.71

References

1. Zhu W, Liu X, Wang Y, Tong Y, Hu Y..  (2018)  Discovery of a novel series of α-terpineol derivatives as promising anti-asthmatic agents: Their design, synthesis, and biological evaluation.,  143  [PMID:29202404] [10.1016/j.ejmech.2017.07.068]

Source