| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2004218
Max Phase: Preclinical
Molecular Formula: C28H34FN5O2
Molecular Weight: 491.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O
Standard InChI: InChI=1S/C28H34FN5O2/c1-3-15-32(16-4-2)17-7-14-30-26(35)20-34-28(36)27-24(18-31-34)23-8-5-6-9-25(23)33(27)19-21-10-12-22(29)13-11-21/h5-6,8-13,18H,3-4,7,14-17,19-20H2,1-2H3,(H,30,35)
Standard InChI Key: YTNDSWQFZUAUAF-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 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: 491.61 | Molecular Weight (Monoisotopic): 491.2697 | AlogP: 4.17 | #Rotatable Bonds: 12 |
| Polar Surface Area: 72.16 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.33 | CX LogP: 4.06 | CX LogD: 1.23 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):