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ID: ALA417072
Max Phase: Preclinical
Molecular Formula: C12H17Cl3N2O2
Molecular Weight: 292.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])cc1.[Cl-]
Standard InChI: InChI=1S/C12H17Cl2N2O2.ClH/c1-16(8-6-13,9-7-14)10-11-2-4-12(5-3-11)15(17)18;/h2-5H,6-10H2,1H3;1H/q+1;/p-1
Standard InChI Key: CUHZJDXACCFDQB-UHFFFAOYSA-M
Associated Targets(Human)
FME (50 Activities)
Associated Targets(non-human)
CHO-AA8 (574 Activities)
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UV4 (255 Activities)
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EMT6 (738 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: 292.19 | Molecular Weight (Monoisotopic): 291.0662 | AlogP: 3.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.98 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.34 | Np Likeness Score: -0.48 |
References
| 1. Tercel M, Wilson WR, Anderson RF, Denny WA.. (1996) Hypoxia-selective antitumor agents. 12. Nitrobenzyl quaternary salts as bioreductive prodrugs of the alkylating agent mechlorethamine., 39 (5): [PMID:8676343] [10.1021/jm9507791] |
| 2. Tercel M, Wilson WR, Denny WA.. (1993) Nitrobenzyl mustard quaternary salts: a new class of hypoxia-selective cytotoxins showing very high in vitro selectivity., 36 (17): [PMID:8355257] [10.1021/jm00069a019] |
Source
Source(1):