ID: ALA5181544
Chembl Id: CHEMBL5181544
PubChem CID: 132472249
Max Phase: Preclinical
Molecular Formula: C16H23NO
Molecular Weight: 245.37
Associated Items:
Canonical SMILES: CN(C)C[C@H]1[C@H]2CC[C@](c3ccccc3)(C2)[C@H]1O
Standard InChI: InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
Standard InChI Key: HGNFUCJMHJYHIN-QCEMKRCNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 245.37 | Molecular Weight (Monoisotopic): 245.1780 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.44 | CX LogP: 2.21 | CX LogD: 0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: 1.01 |
| 1. 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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