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ID: ALA3213250
Max Phase: Preclinical
Molecular Formula: C18H26N2O3
Molecular Weight: 318.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=N/NC(=O)C2CCCC2)ccc1OC(C)C
Standard InChI: InChI=1S/C18H26N2O3/c1-4-22-17-11-14(9-10-16(17)23-13(2)3)12-19-20-18(21)15-7-5-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,20,21)/b19-12+
Standard InChI Key: HZMARIFETGHARH-XDHOZWIPSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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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: 318.42 | Molecular Weight (Monoisotopic): 318.1943 | AlogP: 3.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.82 | CX Basic pKa: 2.05 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):