ID: ALA3786265
Chembl Id: CHEMBL3786265
PubChem CID: 5715254
Max Phase: Preclinical
Molecular Formula: C22H22FIN2
Molecular Weight: 333.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
Standard InChI: InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: FGWRXWLVTSXYQR-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 333.43 | Molecular Weight (Monoisotopic): 333.1762 | AlogP: 4.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.80 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -0.76 |
| 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] |
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