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ID: ALA1904010
Max Phase: Preclinical
Molecular Formula: C20H18BrN5O3
Molecular Weight: 456.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c1C#N
Standard InChI: InChI=1S/C20H18BrN5O3/c1-12-19(21)16(10-28-2)15(7-22)20(25-12)29-11-18(27)26-24-9-13-8-23-17-6-4-3-5-14(13)17/h3-6,8-9,23H,10-11H2,1-2H3,(H,26,27)/b24-9+
Standard InChI Key: PNQYEDGVPBHVBT-PGGKNCGUSA-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: 456.30 | Molecular Weight (Monoisotopic): 455.0593 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 0.56 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):