ID: ALA12404
Chembl Id: CHEMBL12404
PubChem CID: 378960
Max Phase: Preclinical
Molecular Formula: C12H17Br3N2O2
Molecular Weight: 381.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](CCBr)(CCBr)Cc1ccccc1[N+](=O)[O-].[Br-]
Standard InChI: InChI=1S/C12H17Br2N2O2.BrH/c1-16(8-6-13,9-7-14)10-11-4-2-3-5-12(11)15(17)18;/h2-5H,6-10H2,1H3;1H/q+1;/p-1
Standard InChI Key: XSSAHIBKKWNSOV-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: 381.09 | Molecular Weight (Monoisotopic): 378.9651 | 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: 18 | QED Weighted: 0.31 | Np Likeness Score: -0.60 |
| 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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