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ID: ALA269616
Max Phase: Preclinical
Molecular Formula: C12H16Cl3N3O4
Molecular Weight: 337.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](CCCl)(CCCl)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Cl-]
Standard InChI: InChI=1S/C12H16Cl2N3O4.ClH/c1-17(4-2-13,5-3-14)9-10-6-11(15(18)19)8-12(7-10)16(20)21;/h6-8H,2-5,9H2,1H3;1H/q+1;/p-1
Standard InChI Key: WYCYANHYNKATSD-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: 337.18 | Molecular Weight (Monoisotopic): 336.0512 | AlogP: 2.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.28 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.32 | Np Likeness Score: -0.45 |
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] |
Source
Source(1):