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(4S,5R)-4-amino-2-methylicosan-5-ol
ID: ALA3422697
Chembl Id: CHEMBL3422697
PubChem CID: 118735809
Max Phase: Preclinical
Molecular Formula: C21H45NO
Molecular Weight: 327.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CC(C)C
Standard InChI: InChI=1S/C21H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20(22)18-19(2)3/h19-21,23H,4-18,22H2,1-3H3/t20-,21+/m0/s1
Standard InChI Key: JKTFBAKFZCZHDQ-LEWJYISDSA-N
Associated Targets(Human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 327.60 | Molecular Weight (Monoisotopic): 327.3501 | AlogP: 6.20 | #Rotatable Bonds: 17 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 7.07 | CX LogD: 4.70 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: 0.80 |
References
| 1. Silveira-Dorta G, Sousa IJ, Fernandes MX, Martín VS, Padrón JM.. (2015) Synthesis and identification of unprecedented selective inhibitors of CK1ε., 96 [PMID:25899335] [10.1016/j.ejmech.2015.03.046] |
