ID: ALA5272399
Chembl Id: CHEMBL5272399
Max Phase: Preclinical
Molecular Formula: C2H4BrO4P
Molecular Weight: 202.93
Associated Items:
Canonical SMILES: O=C(CBr)P(=O)(O)O
Standard InChI: InChI=1S/C2H4BrO4P/c3-1-2(4)8(5,6)7/h1H2,(H2,5,6,7)
Standard InChI Key: SIPHYBMYOWLBOA-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: | 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: 202.93 | Molecular Weight (Monoisotopic): 201.9031 | AlogP: 0.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.53 | CX Basic pKa: ┄ | CX LogP: -0.68 | CX LogD: -4.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.49 | Np Likeness Score: 0.36 |
| 1. Galbiati A, Zana A, Conti P.. (2020) Covalent inhibitors of GAPDH: From unspecific warheads to selective compounds., 207 [PMID:32898762] [10.1016/j.ejmech.2020.112740] |
Source(1):
