ID: ALA213994
Chembl Id: CHEMBL213994
PubChem CID: 11417676
Max Phase: Preclinical
Molecular Formula: C13H18Cl2N3O4P
Molecular Weight: 382.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(C2CCOP(=O)(N(CCCl)CCCl)N2)cc1
Standard InChI: InChI=1S/C13H18Cl2N3O4P/c14-6-8-17(9-7-15)23(21)16-13(5-10-22-23)11-1-3-12(4-2-11)18(19)20/h1-4,13H,5-10H2,(H,16,21)
Standard InChI Key: BLLAFAYLTBTTPF-UHFFFAOYSA-N
| 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: 382.18 | Molecular Weight (Monoisotopic): 381.0412 | AlogP: 3.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.49 | CX Basic pKa: 0.03 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.34 | Np Likeness Score: -0.48 |
| 1. Jiang Y, Han J, Yu C, Vass SO, Searle PF, Browne P, Knox RJ, Hu L.. (2006) Design, synthesis, and biological evaluation of cyclic and acyclic nitrobenzylphosphoramide mustards for E. coli nitroreductase activation., 49 (14): [PMID:16821793] [10.1021/jm051246n] |
| 2. Jiang Y, Han J, Yu C, Vass SO, Searle PF, Browne P, Knox RJ, Hu L.. (2006) Design, synthesis, and biological evaluation of cyclic and acyclic nitrobenzylphosphoramide mustards for E. coli nitroreductase activation., 49 (14): [PMID:16821793] [10.1021/jm051246n] |
| 3. Nepali K, Lee HY, Liou JP.. (2019) Nitro-Group-Containing Drugs., 62 (6): [PMID:30295477] [10.1021/acs.jmedchem.8b00147] |
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