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ID: ALA2158186
Max Phase: Preclinical
Molecular Formula: C13H18Cl2N3O6P
Molecular Weight: 414.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(COP(N)(=O)N(CCCl)CCCl)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H18Cl2N3O6P/c1-23-13(19)11-8-10(2-3-12(11)18(20)21)9-24-25(16,22)17(6-4-14)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,16,22)
Standard InChI Key: KJBIOXDJSGXRJV-UHFFFAOYSA-N
Associated Targets(Human)
SK-OV-3 52876 Activities
Associated Targets(non-human)
V79 1637 Activities
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Trypanosoma cruzi 99888 Activities
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Trypanosoma brucei 78846 Activities
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Leishmania major 2877 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 414.18 | Molecular Weight (Monoisotopic): 413.0310 | AlogP: 2.74 | #Rotatable Bonds: 10 |
| Polar Surface Area: 125.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.20 | Np Likeness Score: -0.71 |
References
| 1. Hu L, Wu X, Han J, Chen L, Vass SO, Browne P, Hall BS, Bot C, Gobalakrishnapillai V, Searle PF, Knox RJ, Wilkinson SR.. (2011) Synthesis and structure-activity relationships of nitrobenzyl phosphoramide mustards as nitroreductase-activated prodrugs., 21 (13): [PMID:21620697] [10.1016/j.bmcl.2011.05.009] |
| 2. Nepali K, Lee HY, Liou JP.. (2019) Nitro-Group-Containing Drugs., 62 (6): [PMID:30295477] [10.1021/acs.jmedchem.8b00147] |
Source
Source(1):