| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1701776
Max Phase: Preclinical
Molecular Formula: C33H34O8
Molecular Weight: 558.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@H]2[C@H]([C@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](O)C(OC(=O)c5ccccc5)=C[C@@]14C3=O)C2(C)C
Standard InChI: InChI=1S/C33H34O8/c1-18-14-23-25(31(23,2)3)22-15-21(17-40-29(37)19-10-6-4-7-11-19)26(34)33(39)28(36)24(16-32(18,33)27(22)35)41-30(38)20-12-8-5-9-13-20/h4-13,15-16,18,22-23,25-26,28,34,36,39H,14,17H2,1-3H3/t18-,22-,23-,25+,26-,28+,32+,33+/m1/s1
Standard InChI Key: XXNQRVSGMUAGMM-KGFNZFBPSA-N
Associated Targets(Human)
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
POLK Tbio DNA polymerase kappa (8653 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 558.63 | Molecular Weight (Monoisotopic): 558.2254 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.38 | Np Likeness Score: 1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):