| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1700179
Max Phase: Preclinical
Molecular Formula: C25H30N4O3
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3)N2C=C1
Standard InChI: InChI=1S/C25H30N4O3/c1-18-12-13-29-21(14-18)27-22(30)15-25(29,2)24(32)28(16-19-8-4-3-5-9-19)17-23(31)26-20-10-6-7-11-20/h3-5,8-9,12-14,20H,6-7,10-11,15-17H2,1-2H3,(H,26,31)
Standard InChI Key: XWFULUMEKSHGCG-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Associated Targets(non-human)
CAAX prenyl protease 1 95 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 434.54 | Molecular Weight (Monoisotopic): 434.2318 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.77 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.75 | Np Likeness Score: -0.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):