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ID: ALA1903348
Max Phase: Preclinical
Molecular Formula: C16H13BrN2O2S
Molecular Weight: 377.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)c1
Standard InChI: InChI=1S/C16H13BrN2O2S/c1-9-3-6-13-14(7-9)22-16(18-13)19-15(20)11-8-10(21-2)4-5-12(11)17/h3-8H,1-2H3,(H,18,19,20)
Standard InChI Key: MTKBVLGWDRZANX-UHFFFAOYSA-N
Associated Targets(Human)
Sentrin-specific protease 8 1687 Activities
Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Caspase-3 3632 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: 377.26 | Molecular Weight (Monoisotopic): 375.9881 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.64 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -2.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):