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Methyl 12-(2-phenylthiazol-4-yl)abieta-8,11,13-trien-18-oate ID: ALA4593614
Chembl Id: CHEMBL4593614
PubChem CID: 155569705
Max Phase: Preclinical
Molecular Formula: C30H35NO2S
Molecular Weight: 473.68
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(-c5ccccc5)n4)c(C(C)C)cc3CC[C@@H]12
Standard InChI: InChI=1S/C30H35NO2S/c1-19(2)22-16-21-12-13-26-29(3,14-9-15-30(26,4)28(32)33-5)24(21)17-23(22)25-18-34-27(31-25)20-10-7-6-8-11-20/h6-8,10-11,16-19,26H,9,12-15H2,1-5H3/t26-,29-,30-/m1/s1
Standard InChI Key: SKJSZOOKCDEIIT-KXTWMDTESA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 473.68Molecular Weight (Monoisotopic): 473.2389AlogP: 7.78#Rotatable Bonds: 4Polar Surface Area: 39.19Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 1.59CX LogP: 8.61CX LogD: 8.61Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.36Np Likeness Score: 0.69
References 1. Ahonen TJ, Savinainen JR, Yli-Kauhaluoma J, Kalso E, Laitinen JT, Moreira VM.. (2018) Discovery of 12-Thiazole Abietanes as Selective Inhibitors of the Human Metabolic Serine Hydrolase hABHD16A., 9 (12): [PMID:30613338 ] [10.1021/acsmedchemlett.8b00442 ]