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ID: ALA12384
Max Phase: Preclinical
Molecular Formula: C5H11Br2N
Molecular Weight: 244.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCBr)CCBr
Standard InChI: InChI=1S/C5H11Br2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
Standard InChI Key: WJZGRGFVSRMXQX-UHFFFAOYSA-N
Associated Targets(non-human)
CHO-AA8 (574 Activities)
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: 244.96 | Molecular Weight (Monoisotopic): 242.9258 | AlogP: 1.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.40 | CX LogP: 1.89 | CX LogD: 1.85 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.68 | Np Likeness Score: -0.64 |
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):