| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3786188
Max Phase: Preclinical
Molecular Formula: C24H19N3O2S2
Molecular Weight: 445.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1
Standard InChI: InChI=1S/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3
Standard InChI Key: FKGOBFPQRRZPLE-UHFFFAOYSA-N
Associated Targets(Human)
KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 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: 445.57 | Molecular Weight (Monoisotopic): 445.0919 | AlogP: 5.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.18 | CX LogD: 7.18 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.82 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
| 2. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J.. (2022) Recent Advances with KDM4 Inhibitors and Potential Applications., 65 (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680] |
Source
Source(1):