| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185866
Max Phase: Preclinical
Molecular Formula: C30H38N2O5
Molecular Weight: 506.64
Associated Items:
Representations
Canonical SMILES: COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCCC(=O)NO
Standard InChI: InChI=1S/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)
Standard InChI Key: NWHRMDIXMQBLHY-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
B16 (5829 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CT26 (928 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hdac6 Histone deacetylase 6 (222 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hdac1 Histone deacetylase 1 (93 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: | 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: 506.64 | Molecular Weight (Monoisotopic): 506.2781 | AlogP: 5.80 | #Rotatable Bonds: 15 |
| Polar Surface Area: 89.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.03 | CX Basic pKa: 8.29 | CX LogP: 5.03 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: -0.30 |
References
| 1. Xu X, Zhang D, Zhao T, Wang M, Li Y, Du Q, Kou J, Li Z, Bian J.. (2022) Novel biphenyl-based scaffold as potent and selective histone deacetylase 6 (HDAC6) inhibitors: Identification, development and pharmacological evaluation., 233 [PMID:35245830] [10.1016/j.ejmech.2022.114228] |
Source
Source(1):