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ID: ALA1321188
Max Phase: Preclinical
Molecular Formula: C22H22N4O3S
Molecular Weight: 422.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccc3ncnc(NCc4nc(C)cs4)c3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C22H22N4O3S/c1-13-11-30-20(26-13)10-23-22-16-7-14(5-6-17(16)24-12-25-22)15-8-18(27-2)21(29-4)19(9-15)28-3/h5-9,11-12H,10H2,1-4H3,(H,23,24,25)
Standard InChI Key: RDVPECVAZNLDKO-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 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: 422.51 | Molecular Weight (Monoisotopic): 422.1413 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.74 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):