3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-methyl-but-2-enoyloxy)-propyl ester

ID: ALA57015

Chembl Id: CHEMBL57015

PubChem CID: 10519195

Max Phase: Preclinical

Molecular Formula: C17H28O5

Molecular Weight: 312.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)=CC(=O)O[C@@H](CO)COC(=O)C=C(C(C)C)C(C)C

Standard InChI:  InChI=1S/C17H28O5/c1-11(2)7-17(20)22-14(9-18)10-21-16(19)8-15(12(3)4)13(5)6/h7-8,12-14,18H,9-10H2,1-6H3/t14-/m0/s1

Standard InChI Key:  LGDVAJMMQSPBGB-AWEZNQCLSA-N

Associated Targets(non-human)

PRKCA Protein kinase C alpha (47 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: 312.41Molecular Weight (Monoisotopic): 312.1937AlogP: 2.64#Rotatable Bonds: 8
Polar Surface Area: 72.83Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.75CX LogD: 3.75
Aromatic Rings: Heavy Atoms: 22QED Weighted: 0.55Np Likeness Score: 1.54

References

1. Nacro K, Sigano DM, Yan S, Nicklaus MC, Pearce LL, Lewin NE, Garfield SH, Blumberg PM, Marquez VE..  (2001)  An optimized protein kinase C activating diacylglycerol combining high binding affinity (Ki) with reduced lipophilicity (log P).,  44  (12): [PMID:11384235] [10.1021/jm010052e]

Source