| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267102
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2
Molecular Weight: 330.82
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(O)cn1)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C18H19ClN2O2/c19-15-7-5-13(6-8-15)12-1-3-14(4-2-12)18(23)21-17-10-9-16(22)11-20-17/h5-12,14,22H,1-4H2,(H,20,21,23)/t12-,14-
Standard InChI Key: LUTGRGXXDHJUPS-MQMHXKEQSA-N
Associated Targets(Human)
Sphingolipid delta(4)-desaturase DES1 28 Activities
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: 330.82 | Molecular Weight (Monoisotopic): 330.1135 | AlogP: 4.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 3.98 | CX LogP: 4.42 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.11 |
References
| 1. Skácel J, Slusher BS, Tsukamoto T.. (2021) Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network., 64 (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664] |
Source
Source(1):