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3-(3,4-dimethoxyphenyl)-3-(4-(isoindolin-5-ylamino)-4-oxobutanamido)propanoic acid ID: ALA1209691
Chembl Id: CHEMBL1209691
PubChem CID: 11975695
Max Phase: Preclinical
Molecular Formula: C23H27N3O6
Molecular Weight: 441.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1OC
Standard InChI: InChI=1S/C23H27N3O6/c1-31-19-6-4-14(10-20(19)32-2)18(11-23(29)30)26-22(28)8-7-21(27)25-17-5-3-15-12-24-13-16(15)9-17/h3-6,9-10,18,24H,7-8,11-13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)
Standard InChI Key: VJJIIVKKJPANJF-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: 441.48Molecular Weight (Monoisotopic): 441.1900AlogP: 2.36#Rotatable Bonds: 10Polar Surface Area: 125.99Molecular Species: ACIDHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.89CX Basic pKa: 8.40CX LogP: -1.53CX LogD: -1.56Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: -0.51
References 1. Krysko AA, Krysko OL, Kabanova TA, Andronati SA, Kabanov VM.. (2010) Derivatives of tetrahydroisoquinoline: synthesis and initial evaluation of novel non-peptide antagonists of the alpha(IIb)beta(3)-integrin., 20 (15): [PMID:20598885 ] [10.1016/j.bmcl.2010.06.051 ]