ID: ALA3735131
Chembl Id: CHEMBL3735131
PubChem CID: 127034611
Max Phase: Preclinical
Molecular Formula: C15H22O2S
Molecular Weight: 266.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCSCC(=O)c1ccccc1O
Standard InChI: InChI=1S/C15H22O2S/c1-2-3-4-5-8-11-18-12-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,16H,2-5,8,11-12H2,1H3
Standard InChI Key: WXGYEMFAKDQZAI-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 |
|---|
| 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: 266.41 | Molecular Weight (Monoisotopic): 266.1341 | AlogP: 4.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.09 | CX Basic pKa: ┄ | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.54 | Np Likeness Score: -0.48 |
| 1. Wapenaar H, van der Wouden PE, Groves MR, Rotili D, Mai A, Dekker FJ.. (2015) Enzyme kinetics and inhibition of histone acetyltransferase KAT8., 105 [PMID:26505788] [10.1016/j.ejmech.2015.10.016] |
Source(1):
