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ID: ALA3687964
Max Phase: Preclinical
Molecular Formula: C15H12BrN3O2S
Molecular Weight: 378.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)cc(Br)c1/C=N/Nc1nc2ccccc2s1
Standard InChI: InChI=1S/C15H12BrN3O2S/c1-21-13-7-9(20)6-11(16)10(13)8-17-19-15-18-12-4-2-3-5-14(12)22-15/h2-8,20H,1H3,(H,18,19)/b17-8+
Standard InChI Key: CAYPYIUGJJUJJP-CAOOACKPSA-N
Associated Targets(Human)
MBD2 Tchem Methyl-CpG-binding domain protein 2 (8 Activities)
MECP2 Tchem Methyl-CpG-binding protein 2 (12 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: 378.25 | Molecular Weight (Monoisotopic): 376.9834 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.61 | CX Basic pKa: 4.02 | CX LogP: 4.93 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.35 |
References
| 1. (2015) Agents for reversing epigenetic silencing of genes, |
Source
Source(1):