| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3198913
Max Phase: Preclinical
Molecular Formula: C25H30N4O3
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C\c1c(C)n(C)n(-c2ccccc2)c1=O
Standard InChI: InChI=1S/C25H30N4O3/c1-17-14-19(25(3,4)5)12-13-22(17)32-16-23(30)27-26-15-21-18(2)28(6)29(24(21)31)20-10-8-7-9-11-20/h7-15H,16H2,1-6H3,(H,27,30)/b26-15-
Standard InChI Key: GOSNYJWEJRRMAA-YSMPRRRNSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Luciferin 4-monooxygenase 66902 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: 434.54 | Molecular Weight (Monoisotopic): 434.2318 | AlogP: 3.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 3.27 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):