| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4583564
Max Phase: Preclinical
Molecular Formula: C20H24F3N3O3
Molecular Weight: 297.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCNNC(=O)c1ccc(CNCc2ccccc2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H23N3O.C2HF3O2/c1-2-12-20-21-18(22)17-10-8-16(9-11-17)14-19-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-11,19-20H,2,12-14H2,1H3,(H,21,22);(H,6,7)
Standard InChI Key: VULGAHZSDLRTRK-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 735 Activities
Histone deacetylase 2 3971 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 1 10854 Activities
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Histone deacetylase 6 20808 Activities
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MV4-11 7307 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 297.40 | Molecular Weight (Monoisotopic): 297.1841 | AlogP: 2.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 2.91 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -1.09 |
References
| 1. Li X, Jiang Y, Peterson YK, Xu T, Himes RA, Luo X, Yin G, Inks ES, Dolloff N, Halene S, Chan SSL, Chou CJ.. (2020) Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity., 63 (10): [PMID:32321249] [10.1021/acs.jmedchem.0c00442] |
Source
Source(1):