The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(1-amino-1-phosphonooctyl)phosphonic acid ID: ALA4553570
Chembl Id: CHEMBL4553570
Cas Number: 15049-89-5
PubChem CID: 3829796
Max Phase: Preclinical
Molecular Formula: C8H21NO6P2
Molecular Weight: 289.20
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O
Standard InChI: InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-7-8(9,16(10,11)12)17(13,14)15/h2-7,9H2,1H3,(H2,10,11,12)(H2,13,14,15)
Standard InChI Key: BQIYVTCUMQVDEJ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 289.20Molecular Weight (Monoisotopic): 289.0844AlogP: 1.31#Rotatable Bonds: 8Polar Surface Area: 141.08Molecular Species: ZWITTERIONHBA: 3HBD: 5#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: -0.80CX Basic pKa: 10.25CX LogP: -1.20CX LogD: -4.41Aromatic Rings: ┄Heavy Atoms: 17QED Weighted: 0.33Np Likeness Score: 0.49
References 1. Yang K, Yu J, Nong K, Wang Y, Niu A, Chen W, Dong J, Wang J.. (2020) Discovery of Potent, Selective, and Direct Acid Sphingomyelinase Inhibitors with Antidepressant Activity., 63 (3): [PMID:31944697 ] [10.1021/acs.jmedchem.9b00739 ] 2. Skácel J, Slusher BS, Tsukamoto T.. (2021) Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network., 64 (1.0): [PMID:33395289 ] [10.1021/acs.jmedchem.0c01664 ]