The store will not work correctly when cookies are disabled.
(2S,3R)-2-amino-1-phenyldodecan-3-ol
ID: ALA3422700
Chembl Id: CHEMBL3422700
PubChem CID: 118735811
Max Phase: Preclinical
Molecular Formula: C18H31NO
Molecular Weight: 277.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1
Standard InChI: InChI=1S/C18H31NO/c1-2-3-4-5-6-7-11-14-18(20)17(19)15-16-12-9-8-10-13-16/h8-10,12-13,17-18,20H,2-7,11,14-15,19H2,1H3/t17-,18+/m0/s1
Standard InChI Key: DICODQHBUULLCM-ZWKOTPCHSA-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: 277.45 | Molecular Weight (Monoisotopic): 277.2406 | AlogP: 4.06 | #Rotatable Bonds: 11 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.46 | CX LogP: 4.81 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: 0.72 |
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] |
