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ID: ALA3276021
Max Phase: Preclinical
Molecular Formula: C12H13Br2NO4
Molecular Weight: 395.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)OCc1ccccc1)OC(Br)CBr
Standard InChI: InChI=1S/C12H13Br2NO4/c13-6-10(14)19-11(16)7-15-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,17)
Standard InChI Key: CMTVPQLIRWBCIV-UHFFFAOYSA-N
Associated Targets(non-human)
Ehrlich (1318 Activities)
Mus musculus (284745 Activities)
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W256 (236 Activities)
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P388 (20296 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: 395.05 | Molecular Weight (Monoisotopic): 392.9211 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: -0.46 |
References
| 1. Loeffler LJ, Sajadi Z, Hall IH.. (1977) Antineoplastic agents. 2. Structure-activity studies on N-protected vinyl, 1,2-dibromoethyl, and cyanomethyl esters of several amino acids., 20 (12): [PMID:592323] [10.1021/jm00222a009] |
Source
Source(1):