ID: ALA3736407
Chembl Id: CHEMBL3736407
PubChem CID: 127037290
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1c(O)cccc1CCCCCO
Standard InChI: InChI=1S/C12H16O4/c13-8-3-1-2-5-9-6-4-7-10(14)11(9)12(15)16/h4,6-7,13-14H,1-3,5,8H2,(H,15,16)
Standard InChI Key: KPQCAKKWJRDKSE-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: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 1.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.64 | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: -0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: 0.97 |
| 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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