ID: ALA1161997
Chembl Id: CHEMBL1161997
PubChem CID: 44431131
Max Phase: Preclinical
Molecular Formula: C3H8NO6P
Molecular Weight: 185.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CC(O)P(=O)(O)O)NO
Standard InChI: InChI=1S/C3H8NO6P/c5-2(4-7)1-3(6)11(8,9)10/h3,6-7H,1H2,(H,4,5)(H2,8,9,10)
Standard InChI Key: IXTLPXIJEWXYCB-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: 185.07 | Molecular Weight (Monoisotopic): 185.0089 | AlogP: -1.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 127.09 | Molecular Species: ACID | HBA: 4 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.29 | CX Basic pKa: ┄ | CX LogP: -2.75 | CX LogD: -5.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.20 | Np Likeness Score: 0.43 |
| 1. Fonvielle M, Therisod H, Hemery M, Therisod M.. (2007) New competitive inhibitors of cytosolic (NADH-dependent) rabbit muscle glycerophosphate dehydrogenase., 17 (2): [PMID:17088060] [10.1016/j.bmcl.2006.10.030] |
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