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ID: ALA4290020
Max Phase: Preclinical
Molecular Formula: C19H16ClN7O2
Molecular Weight: 409.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1
Standard InChI: InChI=1S/C19H16ClN7O2/c1-13(28)29-12-27-24-19(23-25-27)14-6-7-21-17(8-14)18-10-26(11-22-18)9-15-4-2-3-5-16(15)20/h2-8,10-11H,9,12H2,1H3
Standard InChI Key: NPCGMBQJXHGUQX-UHFFFAOYSA-N
Associated Targets(Human)
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
KDM2B Tchem Lysine-specific demethylase 2B (347 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: 409.84 | Molecular Weight (Monoisotopic): 409.1054 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.61 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.92 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.68 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):