| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2143783
Max Phase: Preclinical
Molecular Formula: C24H26ClN3O4S
Molecular Weight: 488.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccc(Cl)cc2)cn3C)CC1
Standard InChI: InChI=1S/C24H26ClN3O4S/c1-16-9-11-28(12-10-16)33(31,32)19-7-8-22-20(13-19)23(29)21(15-27(22)2)24(30)26-14-17-3-5-18(25)6-4-17/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,30)
Standard InChI Key: MAZPNKFTIDRGMH-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional regulator ERG 5589 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 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: 488.01 | Molecular Weight (Monoisotopic): 487.1333 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):