ID: ALA416075
Chembl Id: CHEMBL416075
PubChem CID: 44290297
Max Phase: Preclinical
Molecular Formula: C20H41NO3S
Molecular Weight: 375.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCSCCCCCCCC(=O)NCC(O)CO
Standard InChI: InChI=1S/C20H41NO3S/c1-2-3-4-5-6-9-12-15-25-16-13-10-7-8-11-14-20(24)21-17-19(23)18-22/h19,22-23H,2-18H2,1H3,(H,21,24)
Standard InChI Key: MHAVZYPWEPLKJL-UHFFFAOYSA-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: 375.62 | Molecular Weight (Monoisotopic): 375.2807 | AlogP: 4.28 | #Rotatable Bonds: 19 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.98 | CX Basic pKa: ┄ | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: -0.14 |
| 1. Rahman MD, Ziering DL, Mannarelli SJ, Swartz KL, Huang DS, Pascal RA.. (1988) Effects of sulfur-containing analogues of stearic acid on growth and fatty acid biosynthesis in the protozoan Crithidia fasciculata., 31 (8): [PMID:3398003] [10.1021/jm00403a029] |
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