ID: ALA117877
Chembl Id: CHEMBL117877
PubChem CID: 44343528
Max Phase: Preclinical
Molecular Formula: C4H10NO5P
Molecular Weight: 183.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)O)P(=O)(O)O
Standard InChI: InChI=1S/C4H10NO5P/c5-3(11(8,9)10)1-2-4(6)7/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m1/s1
Standard InChI Key: SODXFOVXZATGPJ-GSVOUGTGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 183.10 | Molecular Weight (Monoisotopic): 183.0297 | AlogP: -0.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.85 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -0.24 | CX Basic pKa: 10.25 | CX LogP: -2.99 | CX LogD: -6.31 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.43 | Np Likeness Score: 0.83 |
| 1. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC.. (1998) Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain., 41 (18): [PMID:9719598] [10.1021/jm981015z] |
| 2. Teuscher F, Lowther J, Skinner-Adams TS, Spielmann T, Dixon MW, Stack CM, Donnelly S, Mucha A, Kafarski P, Vassiliou S, Gardiner DL, Dalton JP, Trenholme KR.. (2007) The M18 aspartyl aminopeptidase of the human malaria parasite Plasmodium falciparum., 282 (42): [PMID:17720817] [10.1074/jbc.m704938200] |
| 3. Mills B, Isaac RE, Foster R.. (2021) Metalloaminopeptidases of the Protozoan Parasite Plasmodium falciparum as Targets for the Discovery of Novel Antimalarial Drugs., 64 (4.0): [PMID:33534577] [10.1021/acs.jmedchem.0c01721] |
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