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ID: ALA5192865
Max Phase: Preclinical
Molecular Formula: C17H14F4N2O4S
Molecular Weight: 418.37
Associated Items:
Representations
Canonical SMILES: O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
Standard InChI: InChI=1S/C17H14F4N2O4S/c18-12-7-13(15(20)16(21)14(12)19)28(26,27)23(11-5-6-11)8-9-1-3-10(4-2-9)17(24)22-25/h1-4,7,11,25H,5-6,8H2,(H,22,24)
Standard InChI Key: HYEWQOQZANKATO-UHFFFAOYSA-N
Associated Targets(Human)
MV4-11 (7307 Activities)
HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC11 Tclin Histone deacetylase 11 (967 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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HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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HDAC9 Tclin Histone deacetylase 9 (708 Activities)
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HDAC10 Tclin Histone deacetylase 10 (801 Activities)
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Fibroblast (163371 Activities)
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HUVEC (11049 Activities)
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HuT78 (515 Activities)
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SU-DHL-1 (173 Activities)
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MOLT-4 (49676 Activities)
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MM1.S (1111 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 |
|---|
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: 418.37 | Molecular Weight (Monoisotopic): 418.0610 | AlogP: 2.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: -1.57 |
References
| 1. Toutah K, Nawar N, Timonen S, Sorger H, Raouf YS, Bukhari S, von Jan J, Ianevski A, Gawel JM, Olaoye OO, Geletu M, Abdeldayem A, Israelian J, Radu TB, Sedighi A, Bhatti MN, Hassan MM, Manaswiyoungkul P, Shouksmith AE, Neubauer HA, de Araujo ED, Aittokallio T, Krämer OH, Moriggl R, Mustjoki S, Herling M, Gunning PT.. (2021) Development of HDAC Inhibitors Exhibiting Therapeutic Potential in T-Cell Prolymphocytic Leukemia., 64 (12.0): [PMID:34101461] [10.1021/acs.jmedchem.1c00420] |
| 2. Nawar N, Bukhari S, Adile AA, Suk Y, Manaswiyoungkul P, Toutah K, Olaoye OO, Raouf YS, Sedighi A, Garcha HK, Hassan MM, Gwynne W, Israelian J, Radu TB, Geletu M, Abdeldayem A, Gawel JM, Cabral AD, Venugopal C, de Araujo ED, Singh SK, Gunning PT.. (2022) Discovery of HDAC6-Selective Inhibitor NN-390 with in Vitro Efficacy in Group 3 Medulloblastoma., 65 (4.0): [PMID:35119267] [10.1021/acs.jmedchem.1c01585] |
Source
Source(1):