ID: ALA1935458
Chembl Id: CHEMBL1935458
PubChem CID: 56951558
Max Phase: Preclinical
Molecular Formula: C23H42N2O4S
Molecular Weight: 442.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1
Standard InChI: InChI=1S/C23H42N2O4S/c1-4-5-6-7-8-9-10-11-12-16-22(26)23-24-20-21(29-23)15-13-18-30(27,28)19-14-17-25(2)3/h20H,4-19H2,1-3H3
Standard InChI Key: MOHIJRVUFNKNRH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 442.67 | Molecular Weight (Monoisotopic): 442.2865 | AlogP: 5.08 | #Rotatable Bonds: 19 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.24 | CX LogP: 3.88 | CX LogD: 3.66 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: -0.47 |
| 1. Rusch M, Zahov S, Vetter IR, Lehr M, Hedberg C.. (2012) Design, synthesis and evaluation of polar head group containing 2-keto-oxazole inhibitors of FAAH., 20 (2): [PMID:22196515] [10.1016/j.bmc.2011.11.027] |
Source(1):
