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ID: ALA3214259
Max Phase: Preclinical
Molecular Formula: C22H26N4O6S
Molecular Weight: 474.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
Standard InChI: InChI=1S/C22H26N4O6S/c1-2-32-19-7-3-17(4-8-19)15-24-25-21(27)16-23-22(28)18-5-9-20(10-6-18)33(29,30)26-11-13-31-14-12-26/h3-10,15H,2,11-14,16H2,1H3,(H,23,28)(H,25,27)/b24-15+
Standard InChI Key: XRKRUBBMKRDQSK-BUVRLJJBSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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: 474.54 | Molecular Weight (Monoisotopic): 474.1573 | AlogP: 0.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 126.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 1.35 | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -2.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):