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ID: ALA5281058
Max Phase: Preclinical
Molecular Formula: C18H22F3N3O5S
Molecular Weight: 449.45
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)nc2c1
Standard InChI: InChI=1S/C18H22F3N3O5S/c1-29-11-7-8-13-12(10-11)23-16(30-13)24-14(25)6-4-2-3-5-9-22-15(26)17(27,28)18(19,20)21/h7-8,10,27-28H,2-6,9H2,1H3,(H,22,26)(H,23,24,25)
Standard InChI Key: DBJGGOAPOFCPMT-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
NCI-H522 (44358 Activities)
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HT-1080 (3966 Activities)
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HeLa (62764 Activities)
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U2OS (164939 Activities)
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MDA-MB-468 (9477 Activities)
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MDA-MB-231 (73002 Activities)
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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: 449.45 | Molecular Weight (Monoisotopic): 449.1232 | AlogP: 2.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 120.78 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.49 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.38 |
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):