| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1736903
Max Phase: Preclinical
Molecular Formula: C25H25NO5S
Molecular Weight: 451.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
Standard InChI: InChI=1S/C25H25NO5S/c1-32(29,30)23-14-12-22(13-15-23)25(28)31-19-24(27)26(18-21-10-6-3-7-11-21)17-16-20-8-4-2-5-9-20/h2-15H,16-19H2,1H3
Standard InChI Key: PMLPUQSTYBZWAK-UHFFFAOYSA-N
Associated Targets(Human)
Geminin 128009 Activities
Associated Targets(non-human)
CAAX prenyl protease 2 349 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 |
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Properties
| Molecular Weight: 451.54 | Molecular Weight (Monoisotopic): 451.1453 | AlogP: 3.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):