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)

ITGB3 Tclin Integrin alpha-3/beta-3 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 441.48Molecular Weight (Monoisotopic): 441.1900AlogP: 2.36#Rotatable Bonds: 10
Polar 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: -1.56
Aromatic 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]

Source