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(2S,E)-methyl 2-(benzyloxycarbonylamino)-5-hydroxy-5-methyldodec-3-enoate ID: ALA4556712
Chembl Id: CHEMBL4556712
PubChem CID: 45109881
Max Phase: Preclinical
Molecular Formula: C22H33NO5
Molecular Weight: 391.51
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCC(C)(O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC
Standard InChI: InChI=1S/C22H33NO5/c1-4-5-6-7-11-15-22(2,26)16-14-19(20(24)27-3)23-21(25)28-17-18-12-9-8-10-13-18/h8-10,12-14,16,19,26H,4-7,11,15,17H2,1-3H3,(H,23,25)/b16-14+/t19-,22?/m0/s1
Standard InChI Key: WODFTDUWTSIUTP-OCEBHWSSSA-N
Associated Targets(Human) Associated Targets(non-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: 391.51Molecular Weight (Monoisotopic): 391.2359AlogP: 4.12#Rotatable Bonds: 12Polar Surface Area: 84.86Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.33CX Basic pKa: ┄CX LogP: 4.65CX LogD: 4.65Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.32Np Likeness Score: 0.62
References 1. (2012) Small molecule inhibitors of ghrelin O-acyltransferase,