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ID: ALA3209923
Max Phase: Preclinical
Molecular Formula: C20H18N2O4S2
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C20H18N2O4S2/c1-22(28(25,26)19-15-9-4-10-16-19)20(17-11-5-2-6-12-17)21-27(23,24)18-13-7-3-8-14-18/h2-16H,1H3/b21-20+
Standard InChI Key: LKSDGCCCSYBLJA-QZQOTICOSA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
Chromobox protein homolog 1 92434 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 414.51 | Molecular Weight (Monoisotopic): 414.0708 | AlogP: 3.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.88 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):