ID: ALA3736378
Chembl Id: CHEMBL3736378
PubChem CID: 127036091
Max Phase: Preclinical
Molecular Formula: C18H28O4
Molecular Weight: 308.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1c(O)cccc1CCCCCCCCCCCO
Standard InChI: InChI=1S/C18H28O4/c19-14-9-7-5-3-1-2-4-6-8-11-15-12-10-13-16(20)17(15)18(21)22/h10,12-13,19-20H,1-9,11,14H2,(H,21,22)
Standard InChI Key: PRHMCMBUOFQJFB-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 |
|---|
| Molecular Weight: 308.42 | Molecular Weight (Monoisotopic): 308.1988 | AlogP: 4.14 | #Rotatable Bonds: 12 |
| 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: 5.50 | CX LogD: 2.00 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: 0.71 |
| 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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