| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3185059
Max Phase: Preclinical
Molecular Formula: C25H20N6O4
Molecular Weight: 468.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc(C(=O)NC#N)cc3)C2=O)cc1
Standard InChI: InChI=1S/C25H20N6O4/c1-16-4-8-18(9-5-16)28-22(32)14-31-24(34)21(29-25(31)35)13-20-3-2-12-30(20)19-10-6-17(7-11-19)23(33)27-15-26/h2-13H,14H2,1H3,(H,27,33)(H,28,32)(H,29,35)/b21-13-
Standard InChI Key: WWLOGKJTRNSQRH-BKUYFWCQSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Flap endonuclease 1 12055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA polymerase iota 116820 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: 468.47 | Molecular Weight (Monoisotopic): 468.1546 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):