ID: ALA554752
Chembl Id: CHEMBL554752
PubChem CID: 44564412
Max Phase: Preclinical
Molecular Formula: C8H13N4O9P
Molecular Weight: 340.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1c([N+](=O)[O-])cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C8H13N4O9P/c9-7-3(12(15)16)1-10-11(7)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2,9H2,(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
Standard InChI Key: BXPNXALUNMZADS-UAKXSSHOSA-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: 340.19 | Molecular Weight (Monoisotopic): 340.0420 | AlogP: -1.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 203.43 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.95 | CX Basic pKa: 1.56 | CX LogP: -2.31 | CX LogD: -5.19 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.23 | Np Likeness Score: 0.36 |
| 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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