ID: ALA132183
Chembl Id: CHEMBL132183
Cas Number: 5801-01-4
PubChem CID: 10219970
Max Phase: Preclinical
Molecular Formula: C5H9O7P
Molecular Weight: 212.09
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-(Phosphonomethyl)Succinic Acid | 2-Phosphonomethyl-Succinic Acid | 2-(Phosphonomethyl)Succinic Acid|2-(phosphonomethyl)butanedioic Acid|CHEMBL132183|2-Phosphonomethyl-succinic acid|5801-01-4|SCHEMBL1292849|2-(Phosphonomethyl)SuccinicAcid|2-(Phosphonomethyl)butanedioicacid|BDBM50048693|AKOS030211103|EN300-23619541|2-Phosphonomethyl-succinic acid; compound with methane
Canonical SMILES: O=C(O)CC(CP(=O)(O)O)C(=O)O
Standard InChI: InChI=1S/C5H9O7P/c6-4(7)1-3(5(8)9)2-13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H2,10,11,12)
Standard InChI Key: XOQVDBCNWPUEPS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 212.09 | Molecular Weight (Monoisotopic): 212.0086 | AlogP: -0.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.79 | CX Basic pKa: ┄ | CX LogP: -1.78 | CX LogD: -9.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.44 | Np Likeness Score: 0.64 |
| 1. Jackson PF, Tays KL, Maclin KM, Ko YS, Li W, Vitharana D, Tsukamoto T, Stoermer D, Lu XC, Wozniak K, Slusher BS.. (2001) Design and pharmacological activity of phosphinic acid based NAALADase inhibitors., 44 (24): [PMID:11708918] [10.1021/jm0001774] |
| 2. Jackson PF, Cole DC, Slusher BS, Stetz SL, Ross LE, Donzanti BA, Trainor DA.. (1996) Design, synthesis, and biological activity of a potent inhibitor of the neuropeptidase N-acetylated alpha-linked acidic dipeptidase., 39 (2): [PMID:8558536] [10.1021/jm950801q] |
| 3. Graham K, Lesche R, Gromov AV, Böhnke N, Schäfer M, Hassfeld J, Dinkelborg L, Kettschau G.. (2012) Radiofluorinated derivatives of 2-(phosphonomethyl)pentanedioic acid as inhibitors of prostate specific membrane antigen (PSMA) for the imaging of prostate cancer., 55 (22): [PMID:23025786] [10.1021/jm300710j] |
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