| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4290366
Max Phase: Preclinical
Molecular Formula: C26H21ClFN7O
Molecular Weight: 501.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2Cc2cccc(Cl)c2)c(OCC2CC2)c1
Standard InChI: InChI=1S/C26H21ClFN7O/c27-19-3-1-2-17(10-19)13-35-15-30-24(22-11-18(8-9-29-22)26-31-33-34-32-26)25(35)21-7-6-20(28)12-23(21)36-14-16-4-5-16/h1-3,6-12,15-16H,4-5,13-14H2,(H,31,32,33,34)
Standard InChI Key: FRGDERRCLFFNOX-UHFFFAOYSA-N
Associated Targets(Human)
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
KDM2B Tchem Lysine-specific demethylase 2B (347 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: 501.95 | Molecular Weight (Monoisotopic): 501.1480 | AlogP: 5.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.40 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 2.50 | CX LogP: 5.73 | CX LogD: 4.46 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.68 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):