ID: ALA369105
Max Phase: Preclinical
Molecular Formula: CH4NO5P
Molecular Weight: 141.02
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Aminocarbonyl Dihydrogen Phosphate
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(=O)OP(=O)(O)O
Standard InChI: InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
Standard InChI Key: FFQKYPRQEYGKAF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 141.02 | Molecular Weight (Monoisotopic): 140.9827 | AlogP: -0.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 109.85 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.10 | CX Basic pKa: | CX LogP: -1.21 | CX LogD: -4.85 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.41 | Np Likeness Score: 0.74 |
| 1. Winum JY, Innocenti A, Gagnard V, Montero JL, Scozzafava A, Vullo D, Supuran CT.. (2005) Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with organic phosphates and phosphonates., 15 (6): [PMID:15745821] [10.1016/j.bmcl.2005.01.049] |
Source(1):
