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2-[1-(2-Carboxy-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethylamino]-3-phenyl-propionic acid ID: ALA163635
Chembl Id: CHEMBL163635
PubChem CID: 14054222
Max Phase: Preclinical
Molecular Formula: C21H24N2O6
Molecular Weight: 400.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
Standard InChI: InChI=1S/C21H24N2O6/c24-18(21(28)29)13-22-19(25)16(11-14-7-3-1-4-8-14)23-17(20(26)27)12-15-9-5-2-6-10-15/h1-10,16-18,23-24H,11-13H2,(H,22,25)(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
Standard InChI Key: LPVIDWMPLXDLLH-BZSNNMDCSA-N
Associated Targets(non-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: 400.43Molecular Weight (Monoisotopic): 400.1634AlogP: 0.44#Rotatable Bonds: 11Polar Surface Area: 135.96Molecular Species: ZWITTERIONHBA: 5HBD: 5#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.67CX Basic pKa: 9.30CX LogP: -1.10CX LogD: -4.21Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.37Np Likeness Score: 0.08
References 1. Haslanger MF, Sybertz EJ, Neustadt BR, Smith EM, Nechuta TL, Berger J.. (1989) Carboxyalkyl dipeptides with atrial natriuretic factor potentiating and antihypertensive activity., 32 (4): [PMID:2522989 ] [10.1021/jm00124a002 ]