| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2144955
Max Phase: Preclinical
Molecular Formula: C23H25N5O3S
Molecular Weight: 451.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1nccs1
Standard InChI: InChI=1S/C23H25N5O3S/c1-5-17-23(27(2)14-21-24-10-11-32-21)28-13-15(6-9-20(28)26-17)22(29)25-16-7-8-18(30-3)19(12-16)31-4/h6-13H,5,14H2,1-4H3,(H,25,29)
Standard InChI Key: MWARUZPCADPMMR-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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 |
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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: 451.55 | Molecular Weight (Monoisotopic): 451.1678 | AlogP: 4.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.70 | CX LogP: 3.02 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):