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ID: ALA3303124
Max Phase: Preclinical
Molecular Formula: C19H22N4O3
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(Nc2nc(NCCCO)c3ccccc3n2)c1
Standard InChI: InChI=1S/C19H22N4O3/c1-25-13-8-9-17(26-2)16(12-13)22-19-21-15-7-4-3-6-14(15)18(23-19)20-10-5-11-24/h3-4,6-9,12,24H,5,10-11H2,1-2H3,(H2,20,21,22,23)
Standard InChI Key: GIWRDZUFGSEQJA-UHFFFAOYSA-N
Associated Targets(Human)
DNA repair protein RAD51 homolog 1 504 Activities
DNA repair protein RAD52 homolog 856 Activities
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CAPAN-1 772 Activities
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Associated Targets(non-human)
Salmon testes DNA 254 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: 354.41 | Molecular Weight (Monoisotopic): 354.1692 | AlogP: 3.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 4.32 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.11 |
References
| 1. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source
Source(1):