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ID: ALA5281818
Max Phase: Preclinical
Molecular Formula: C13H16N4O3
Molecular Weight: 276.30
Associated Items:
Representations
Canonical SMILES: C=CCOc1c(CNn2cnnc2O)cccc1OC
Standard InChI: InChI=1S/C13H16N4O3/c1-3-7-20-12-10(5-4-6-11(12)19-2)8-15-17-9-14-16-13(17)18/h3-6,9,15H,1,7-8H2,2H3,(H,16,18)
Standard InChI Key: ULWYKBXMZDRYQX-UHFFFAOYSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)
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HeLa (62764 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 276.30 | Molecular Weight (Monoisotopic): 276.1222 | AlogP: 1.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.43 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.35 | CX Basic pKa: 1.30 | CX LogP: 0.67 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.99 |
References
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):