ID: ALA1160572
Chembl Id: CHEMBL1160572
PubChem CID: 10035395
Max Phase: Preclinical
Molecular Formula: C2H9NO5P2
Molecular Weight: 189.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCP(=O)(O)CP(=O)(O)O
Standard InChI: InChI=1S/C2H9NO5P2/c3-1-9(4,5)2-10(6,7)8/h1-3H2,(H,4,5)(H2,6,7,8)
Standard InChI Key: SUGJRESONGYMNQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 189.04 | Molecular Weight (Monoisotopic): 188.9956 | AlogP: -0.69 | #Rotatable Bonds: 3 |
| 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: -0.29 | CX Basic pKa: 9.65 | CX LogP: -3.53 | CX LogD: -5.80 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.44 | Np Likeness Score: 0.29 |
| 1. Flohr A, Aemissegger A, Hilvert D.. (1999) alpha-Functionalized phosphonylphosphinates: synthesis and evaluation as transcarbamoylase inhibitors., 42 (14): [PMID:10411483] [10.1021/jm991008q] |
| 2. Abdelmagid WM,Mahmoodi N,Tanner ME. (2020) A guanidinium-based inhibitor of a type I isopentenyl diphosphate isomerase., 30 (22): [PMID:32979487] [10.1016/j.bmcl.2020.127577] |
Source(1):
