ID: ALA3735604
Chembl Id: CHEMBL3735604
PubChem CID: 13034291
Max Phase: Preclinical
Molecular Formula: C17H26O3
Molecular Weight: 278.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCc1ccc(O)c(C(=O)O)c1
Standard InChI: InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-14-11-12-16(18)15(13-14)17(19)20/h11-13,18H,2-10H2,1H3,(H,19,20)
Standard InChI Key: AOFLEENSAJGSSY-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: 278.39 | Molecular Weight (Monoisotopic): 278.1882 | AlogP: 4.77 | #Rotatable Bonds: 10 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.78 | CX Basic pKa: ┄ | CX LogP: 6.49 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 0.33 |
| 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):
