ID: ALA3736128
Chembl Id: CHEMBL3736128
Cas Number: 28488-46-2
PubChem CID: 29078142
Max Phase: Preclinical
Molecular Formula: C12H16O3
Molecular Weight: 208.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCc1ccc(O)c(C(=O)O)c1
Standard InChI: InChI=1S/C12H16O3/c1-2-3-4-5-9-6-7-11(13)10(8-9)12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)
Standard InChI Key: DXFITFRUUBCWFC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 208.26 | Molecular Weight (Monoisotopic): 208.1099 | AlogP: 2.82 | #Rotatable Bonds: 5 |
| 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: 4.27 | CX LogD: 0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: 0.37 |
| 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] |
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