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ID: ALA3189128
Max Phase: Preclinical
Molecular Formula: C18H20N4O2
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Nc1nc(NCCCO)c2ccccc2n1
Standard InChI: InChI=1S/C18H20N4O2/c1-24-16-10-5-4-9-15(16)21-18-20-14-8-3-2-7-13(14)17(22-18)19-11-6-12-23/h2-5,7-10,23H,6,11-12H2,1H3,(H2,19,20,21,22)
Standard InChI Key: WNIKCXFVAWEQAC-UHFFFAOYSA-N
Associated Targets(Human)
RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)
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CAPAN-1 (772 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: 324.38 | Molecular Weight (Monoisotopic): 324.1586 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 4.46 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
| 2. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source
Source(2):