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2-Amino-5-[(hydroxy-phosphonomethyl-phosphinoylmethyl)-amino]-pentanoic acid ID: ALA1160573
Chembl Id: CHEMBL1160573
PubChem CID: 10639788
Max Phase: Preclinical
Molecular Formula: C7H18N2O7P2
Molecular Weight: 304.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N[C@@H](CCCNCP(=O)(O)CP(=O)(O)O)C(=O)O
Standard InChI: InChI=1S/C7H18N2O7P2/c8-6(7(10)11)2-1-3-9-4-17(12,13)5-18(14,15)16/h6,9H,1-5,8H2,(H,10,11)(H,12,13)(H2,14,15,16)/t6-/m0/s1
Standard InChI Key: JEAGWTZGSAGPLZ-LURJTMIESA-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: 304.18Molecular Weight (Monoisotopic): 304.0589AlogP: -0.87#Rotatable Bonds: 9Polar Surface Area: 170.18Molecular Species: ZWITTERIONHBA: 5HBD: 6#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 7#RO5 Violations (Lipinski): 1CX Acidic pKa: 0.40CX Basic pKa: 9.74CX LogP: -5.13CX LogD: -9.54Aromatic Rings: ┄Heavy Atoms: 18QED Weighted: 0.23Np Likeness Score: 0.64
References 1. Flohr A, Aemissegger A, Hilvert D.. (1999) alpha-Functionalized phosphonylphosphinates: synthesis and evaluation as transcarbamoylase inhibitors., 42 (14): [PMID:10411483 ] [10.1021/jm991008q ]