| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2144328
Max Phase: Preclinical
Molecular Formula: C28H37N5O6S
Molecular Weight: 571.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C28H37N5O6S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-23(16-29-30-33)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22-,27-/m1/s1
Standard InChI Key: QEXGJGRYUGYWJV-VHFRWLAGSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 571.70 | Molecular Weight (Monoisotopic): 571.2465 | AlogP: 2.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 127.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.43 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.44 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):