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ID: ALA3211190
Max Phase: Preclinical
Molecular Formula: C13H17N3O3S
Molecular Weight: 295.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)c1
Standard InChI: InChI=1S/C13H17N3O3S/c1-13(2,3)20(17,18)12(9-14)16-15-10-6-5-7-11(8-10)19-4/h5-8,15H,1-4H3/b16-12+
Standard InChI Key: KTCKWWVRCJVFTE-FOWTUZBSSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Associated Targets(non-human)
M17 leucyl aminopeptidase 931 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 295.36 | Molecular Weight (Monoisotopic): 295.0991 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.55 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.27 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):