| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335298
Max Phase: Preclinical
Molecular Formula: C23H24N4O2
Molecular Weight: 388.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCc1ccn(Cc2ccc(-n3ccc4ccccc43)cc2)n1)NO
Standard InChI: InChI=1S/C23H24N4O2/c28-23(25-29)8-4-2-6-20-14-15-26(24-20)17-18-9-11-21(12-10-18)27-16-13-19-5-1-3-7-22(19)27/h1,3,5,7,9-16,29H,2,4,6,8,17H2,(H,25,28)
Standard InChI Key: VUALYNHSKFMOKH-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 5 941 Activities
Histone deacetylase 4 2328 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 8 4516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 3 3654 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 9 708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 6 20808 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 10 801 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 11 967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 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 |
|---|
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 7 1047 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 2 3971 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: 388.47 | Molecular Weight (Monoisotopic): 388.1899 | AlogP: 4.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 2.82 | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -1.21 |
References
| 1. Yao Y, Liao C, Li Z, Wang Z, Sun Q, Liu C, Yang Y, Tu Z, Jiang S.. (2014) Design, synthesis, and biological evaluation of 1, 3-disubstituted-pyrazole derivatives as new class I and IIb histone deacetylase inhibitors., 86 [PMID:25218912] [10.1016/j.ejmech.2014.09.024] |
Source
Source(1):