The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(2-(Hydroxymethyl)-5-oxo-4-(propan-2-ylidene)tetrahydrofuran-2-yl)methyl 1-methyl-1H-indole-3-carboxylate ID: ALA4066764
Chembl Id: CHEMBL4066764
PubChem CID: 137631716
Max Phase: Preclinical
Molecular Formula: C19H21NO5
Molecular Weight: 343.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)=C1CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O
Standard InChI: InChI=1S/C19H21NO5/c1-12(2)14-8-19(10-21,25-18(14)23)11-24-17(22)15-9-20(3)16-7-5-4-6-13(15)16/h4-7,9,21H,8,10-11H2,1-3H3
Standard InChI Key: RRGGCASWPGLJTK-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 343.38Molecular Weight (Monoisotopic): 343.1420AlogP: 2.35#Rotatable Bonds: 4Polar Surface Area: 77.76Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.89CX LogD: 2.89Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.68Np Likeness Score: 0.71
References 1. Elhalem E, Donadío LG, Zhou X, Lewin NE, Garcia LC, Lai CC, Kelley JA, Peach ML, Blumberg PM, Comin MJ.. (2017) Exploring the influence of indololactone structure on selectivity for binding to the C1 domains of PKCα, PKCε, and RasGRP., 25 (12): [PMID:28392275 ] [10.1016/j.bmc.2017.03.022 ]