ID: ALA156643
Chembl Id: CHEMBL156643
Cas Number: 173039-11-7
PubChem CID: 9925748
Max Phase: Preclinical
Molecular Formula: C9H15O8P
Molecular Weight: 282.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCC(CP(=O)(O)CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C9H15O8P/c10-7(11)2-1-6(9(14)15)5-18(16,17)4-3-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
Standard InChI Key: GZNKYXXCKRYSFH-UHFFFAOYSA-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: 282.18 | Molecular Weight (Monoisotopic): 282.0505 | AlogP: 0.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.20 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.91 | CX Basic pKa: ┄ | CX LogP: -1.38 | CX LogD: -12.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: 0.75 |
| 1. 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] |
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