ID: ALA260191
Chembl Id: CHEMBL260191
Cas Number: 6419-19-8
PubChem CID: 16698
Product Number: N115347B
Max Phase: Preclinical
Molecular Formula: C3H12NO9P3
Molecular Weight: 299.05
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
Standard InChI: InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
Standard InChI Key: YDONNITUKPKTIG-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: 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: 299.05 | Molecular Weight (Monoisotopic): 298.9725 | AlogP: -1.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 175.83 | Molecular Species: ACID | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.08 | CX Basic pKa: ┄ | CX LogP: -3.13 | CX LogD: -10.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.32 | Np Likeness Score: 0.02 |
| 1. Lujan SA, Guogas LM, Ragonese H, Matson SW, Redinbo MR.. (2007) Disrupting antibiotic resistance propagation by inhibiting the conjugative DNA relaxase., 104 (30): [PMID:17630285] [10.1073/pnas.0702760104] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(2):
