ID: ALA538120
Chembl Id: CHEMBL538120
PubChem CID: 44564382
Max Phase: Preclinical
Molecular Formula: C9H13N2O9P
Molecular Weight: 324.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
Standard InChI: InChI=1S/C9H13N2O9P/c12-7-6(4-19-21(16,17)18)20-9(8(7)13)10-2-1-5(3-10)11(14)15/h1-3,6-9,12-13H,4H2,(H2,16,17,18)/t6-,7-,8-,9-/m1/s1
Standard InChI Key: BUPRWIOMFPRGNU-FNCVBFRFSA-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: 324.18 | Molecular Weight (Monoisotopic): 324.0359 | AlogP: -0.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 164.52 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: ┄ | CX LogP: -0.69 | CX LogD: -4.22 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.31 | Np Likeness Score: 0.63 |
| 1. Firestine SM, Wu W, Youn H, Davisson VJ.. (2009) Interrogating the mechanism of a tight binding inhibitor of AIR carboxylase., 17 (2): [PMID:19095456] [10.1016/j.bmc.2008.11.057] |
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