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ID: ALA5270636
Max Phase: Preclinical
Molecular Formula: C16H20BrF3N2O4
Molecular Weight: 441.24
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(Br)cc1
Standard InChI: InChI=1S/C16H20BrF3N2O4/c17-11-6-8-12(9-7-11)22-13(23)5-3-1-2-4-10-21-14(24)15(25,26)16(18,19)20/h6-9,25-26H,1-5,10H2,(H,21,24)(H,22,23)
Standard InChI Key: LGDVXYJRPBFZAJ-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
Panel NCI-60 (60 carcinoma cell lines) (1088 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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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 |
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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: 441.24 | Molecular Weight (Monoisotopic): 440.0559 | AlogP: 2.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.50 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -0.92 |
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):