ID: ALA267563
Chembl Id: CHEMBL267563
PubChem CID: 378465
Max Phase: Preclinical
Molecular Formula: C13H19Cl3N2O2
Molecular Weight: 306.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C[N+](C)(CCCl)CCCl)c([N+](=O)[O-])c1.[Cl-]
Standard InChI: InChI=1S/C13H19Cl2N2O2.ClH/c1-11-3-4-12(13(9-11)16(18)19)10-17(2,7-5-14)8-6-15;/h3-4,9H,5-8,10H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: PLIKELXDAFKSFX-UHFFFAOYSA-M
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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: 306.21 | Molecular Weight (Monoisotopic): 305.0818 | AlogP: 3.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.14 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.34 | Np Likeness Score: -0.69 |
| 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] |
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