2-(4-methylcyclohex-3-enyl)propan-2-yl tetradecanoate

ID: ALA4173081

Chembl Id: CHEMBL4173081

PubChem CID: 145950122

Max Phase: Preclinical

Molecular Formula: C24H44O2

Molecular Weight: 364.61

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)OC(C)(C)C1CC=C(C)CC1

Standard InChI:  InChI=1S/C24H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(25)26-24(3,4)22-19-17-21(2)18-20-22/h17,22H,5-16,18-20H2,1-4H3

Standard InChI Key:  ZAFPKFHBRYPMQE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4173081

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Associated Targets(non-human)

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: 364.61Molecular Weight (Monoisotopic): 364.3341AlogP: 7.76#Rotatable Bonds: 14
Polar Surface Area: 26.30Molecular Species: HBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 8.21CX LogD: 8.21
Aromatic Rings: Heavy Atoms: 26QED Weighted: 0.18Np Likeness Score: 1.07

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