ID: ALA195976
Chembl Id: CHEMBL195976
PubChem CID: 44330762
Max Phase: Preclinical
Molecular Formula: C2H7N2O5P
Molecular Weight: 170.06
Molecule Type: Small molecule
Associated Items:
Synonyms: Phosphoric Acid Mono-(N-Hydroxycarbamimidoylmethyl) Ester | CHEMBL195976|Phosphoric acid mono-(N-hydroxycarbamimidoylmethyl) ester
Canonical SMILES: N/C(COP(=O)(O)O)=N/O
Standard InChI: InChI=1S/C2H7N2O5P/c3-2(4-5)1-9-10(6,7)8/h5H,1H2,(H2,3,4)(H2,6,7,8)
Standard InChI Key: RGTWPXHBFMRQRP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 170.06 | Molecular Weight (Monoisotopic): 170.0093 | AlogP: -1.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.37 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.42 | CX Basic pKa: 3.76 | CX LogP: -2.37 | CX LogD: -5.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.14 | Np Likeness Score: 0.39 |
| 1. Fonvielle M, Weber P, Dabkowska K, Therisod M.. (2004) New highly selective inhibitors of class II fructose-1,6-bisphosphate aldolases., 14 (11): [PMID:15125960] [10.1016/j.bmcl.2004.03.040] |
| 2. Fonvielle M, Mariano S, Therisod M.. (2005) New inhibitors of rabbit muscle triose-phosphate isomerase., 15 (11): [PMID:15911278] [10.1016/j.bmcl.2005.03.061] |
| 3. 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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