| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349011
Max Phase: Preclinical
Molecular Formula: C24H31ClO7
Molecular Weight: 466.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C
Standard InChI: InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18+,19+,22+,23+,24+/m1/s1
Standard InChI Key: DMKSVUSAATWOCU-QCHDLJQCSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 466.96 | Molecular Weight (Monoisotopic): 466.1758 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: 1.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):