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ID: ALA1159900
Max Phase: Preclinical
Molecular Formula: C4H10NO6P
Molecular Weight: 199.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@](N)(COP(=O)(O)O)C(=O)O
Standard InChI: InChI=1S/C4H10NO6P/c1-4(5,3(6)7)2-11-12(8,9)10/h2,5H2,1H3,(H,6,7)(H2,8,9,10)/t4-/m0/s1
Standard InChI Key: GSFCOAGADOGIGE-BYPYZUCNSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 199.10 | Molecular Weight (Monoisotopic): 199.0246 | AlogP: -1.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.08 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.31 | CX Basic pKa: 9.64 | CX LogP: -2.73 | CX LogD: -6.80 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.42 | Np Likeness Score: 0.96 |
References
| 1. Hopkins MH, Silverman RB. (1992) -Amino acid analogues as mechanism-based inactivators of -aminobutyric acid aminotransferase, 2 (11): [10.1016/S0960-894X(00)80515-6] |
| 2. PubChem BioAssay data set, |
