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ID: ALA1721119
Max Phase: Preclinical
Molecular Formula: C14H13BrFN
Molecular Weight: 294.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CNCc2cccc(Br)c2)cc1
Standard InChI: InChI=1S/C14H13BrFN/c15-13-3-1-2-12(8-13)10-17-9-11-4-6-14(16)7-5-11/h1-8,17H,9-10H2
Standard InChI Key: TWUDJESNPPLFEB-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Mothers against decapentaplegic homolog 3 68039 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
PvdQ 215 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: 294.17 | Molecular Weight (Monoisotopic): 293.0215 | AlogP: 3.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.03 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 4.17 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.90 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):