| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280060
Max Phase: Preclinical
Molecular Formula: C19H21BrF3N3O4S
Molecular Weight: 524.36
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ncc(-c2ccc(Br)cc2)s1
Standard InChI: InChI=1S/C19H21BrF3N3O4S/c20-13-8-6-12(7-9-13)14-11-25-17(31-14)26-15(27)5-3-1-2-4-10-24-16(28)18(29,30)19(21,22)23/h6-9,11,29-30H,1-5,10H2,(H,24,28)(H,25,26,27)
Standard InChI Key: XFFMCHUCKPYGQZ-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
NCI-H522 (44358 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT-1080 (3966 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 |
|---|
U2OS (164939 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-468 (9477 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Panel NCI-60 (60 carcinoma cell lines) (1088 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 |
|---|
HDAC1 Tclin Histone deacetylase 1 (10854 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 |
|---|
HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HDAC6 Tclin Histone deacetylase 6 (20808 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: 524.36 | Molecular Weight (Monoisotopic): 523.0388 | AlogP: 3.82 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.55 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.49 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -1.12 |
References
| 1. Riddhidev B, Endri K, Sabitri L, Kotsull Lauren N, Nishanth K, Dragan I, Mary Kay H P, James S, William T, L M Viranga T.. (2022) Rational design of metabolically stable HDAC inhibitors: An overhaul of trifluoromethyl ketones., 244 [PMID:36244186] [10.1016/j.ejmech.2022.114807] |
Source
Source(1):