ID: ALA5286796
Max Phase: Preclinical
Molecular Formula: C21H22ClNO
Molecular Weight: 339.87
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(-c3ccccc3)cc2C(NC2CCCCC2)C1Cl
Standard InChI: InChI=1S/C21H22ClNO/c22-19-20(23-16-9-5-2-6-10-16)18-13-15(11-12-17(18)21(19)24)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,16,19-20,23H,2,5-6,9-10H2
Standard InChI Key: YJUMITZTMJDTNJ-UHFFFAOYSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 339.87 | Molecular Weight (Monoisotopic): 339.1390 | AlogP: 5.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: 5.17 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 0.18 |
References
| 1. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
Source
Source(1):