| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3212101
Max Phase: Preclinical
Molecular Formula: C20H20ClN3O6S
Molecular Weight: 465.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C20H20ClN3O6S/c21-15-5-9-17(10-6-15)31(28,29)24-11-1-2-18(24)20(27)23-22-12-14-3-7-16(8-4-14)30-13-19(25)26/h3-10,12,18H,1-2,11,13H2,(H,23,27)(H,25,26)/b22-12+
Standard InChI Key: AFHIIKYWYKINML-WSDLNYQXSA-N
Associated Targets(Human)
Regulator of G-protein signaling 12 93 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 465.92 | Molecular Weight (Monoisotopic): 465.0761 | AlogP: 2.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.37 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 1.08 | CX LogP: 2.38 | CX LogD: -1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):