| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2028107
Max Phase: Preclinical
Molecular Formula: C22H27ClN6O
Molecular Weight: 390.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CCCC3)n2)cc1.Cl
Standard InChI: InChI=1S/C22H26N6O.ClH/c1-3-16-6-8-17(9-7-16)23-20-25-21(24-18-10-12-19(29-2)13-11-18)27-22(26-20)28-14-4-5-15-28;/h6-13H,3-5,14-15H2,1-2H3,(H2,23,24,25,26,27);1H
Standard InChI Key: VHKZADOTCMTWQA-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
Probable DNA dC->dU-editing enzyme APOBEC-3A 890 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: 390.49 | Molecular Weight (Monoisotopic): 390.2168 | AlogP: 4.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 6.07 | CX LogP: 6.09 | CX LogD: 6.07 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):