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N-((S)-1-((((2R,3S)-3-amino-6-((2-methoxyethoxy)methoxy)-2,3-dihydrobenzofuran-2-yl)methyl)(4-bromobenzyl)amino)-1-oxo-3-phenylpropan-2-yl)benzamide ID: ALA5278460
Chembl Id: CHEMBL5278460
Max Phase: Preclinical
Molecular Formula: C36H38BrN3O6
Molecular Weight: 688.62
Associated Items:
Names and Identifiers Canonical SMILES: COCCOCOc1ccc2c(c1)O[C@H](CN(Cc1ccc(Br)cc1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)[C@H]2N
Standard InChI: InChI=1S/C36H38BrN3O6/c1-43-18-19-44-24-45-29-16-17-30-32(21-29)46-33(34(30)38)23-40(22-26-12-14-28(37)15-13-26)36(42)31(20-25-8-4-2-5-9-25)39-35(41)27-10-6-3-7-11-27/h2-17,21,31,33-34H,18-20,22-24,38H2,1H3,(H,39,41)/t31-,33+,34-/m0/s1
Standard InChI Key: QRQAGDGLLUPMLV-IGOOQNSHSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 688.62Molecular Weight (Monoisotopic): 687.1944AlogP: 5.28#Rotatable Bonds: 15Polar Surface Area: 112.35Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 8.09CX LogP: 5.46CX LogD: 4.69Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.13Np Likeness Score: -0.37
References 1. Pogmore JP, Uehling D, Andrews DW.. (2021) Pharmacological Targeting of Executioner Proteins: Controlling Life and Death., 64 (9.0): [PMID:33939407 ] [10.1021/acs.jmedchem.0c02200 ]