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(2S)-2-ammonio-4-[(2-carboxylatobutyl)phosphinato]butanoate ID: ALA1159981
Chembl Id: CHEMBL1159981
PubChem CID: 10468169
Max Phase: Preclinical
Molecular Formula: C9H18NO6P
Molecular Weight: 267.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC(CP(=O)(O)CC[C@H](N)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C9H18NO6P/c1-2-6(8(11)12)5-17(15,16)4-3-7(10)9(13)14/h6-7H,2-5,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6?,7-/m0/s1
Standard InChI Key: SEUYWUJYJFIGOY-MLWJPKLSSA-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: 267.22Molecular Weight (Monoisotopic): 267.0872AlogP: 0.17#Rotatable Bonds: 8Polar Surface Area: 137.92Molecular Species: ZWITTERIONHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.73CX Basic pKa: 9.53CX LogP: -2.70CX LogD: -8.61Aromatic Rings: ┄Heavy Atoms: 17QED Weighted: 0.46Np Likeness Score: 0.73
References 1. Katoh M, Hiratake J, Kato H, Oda J. (1996) Mechanism-based inactivation of E. coli -glutamylcysteine synthetase by phosphinic acid- and sulfoximine-based transition-state analogues, 6 (13): [10.1016/S0960-894X(96)00247-8 ]