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ID: ALA2006809
Max Phase: Preclinical
Molecular Formula: C19H18N4O5S
Molecular Weight: 414.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
Standard InChI: InChI=1S/C19H18N4O5S/c20-13-14-4-6-15(7-5-14)18(24)21-22-19(25)16-2-1-3-17(12-16)29(26,27)23-8-10-28-11-9-23/h1-7,12H,8-11H2,(H,21,24)(H,22,25)
Standard InChI Key: JDQRHEJHGISYMY-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 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: 414.44 | Molecular Weight (Monoisotopic): 414.0998 | AlogP: 0.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -2.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):