ID: ALA287150
Chembl Id: CHEMBL287150
Max Phase: Preclinical
Molecular Formula: C18H37NO2
Molecular Weight: 299.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCC/C=C/C(O)C(N)CO
Standard InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+
Standard InChI Key: WWUZIQQURGPMPG-CCEZHUSRSA-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: 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: 299.50 | Molecular Weight (Monoisotopic): 299.2824 | AlogP: 3.92 | #Rotatable Bonds: 15 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.23 | CX LogP: 4.57 | CX LogD: 2.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.32 | Np Likeness Score: 1.48 |
| 1. Ding T, Zhi Y, Xie W, Yao Q, Liu B.. (2021) Rational design of SphK inhibitors using crystal structures aided by computer., 213 [PMID:33454547] [10.1016/j.ejmech.2021.113164] |
Source(1):
