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ID: ALA2007483
Max Phase: Preclinical
Molecular Formula: C17H14BrN3O2S
Molecular Weight: 404.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(SCC(=O)c3cccc(Br)c3)[nH]2)cc1
Standard InChI: InChI=1S/C17H14BrN3O2S/c1-23-14-7-5-11(6-8-14)16-19-17(21-20-16)24-10-15(22)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,20,21)
Standard InChI Key: VNGXHPKWCDARCH-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
Probable DNA dC->dU-editing enzyme APOBEC-3A 890 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: 404.29 | Molecular Weight (Monoisotopic): 402.9990 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.38 | CX Basic pKa: 1.74 | CX LogP: 3.76 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):