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ID: ALA3692671
Max Phase: Preclinical
Molecular Formula: C19H25F3N4O2
Molecular Weight: 398.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
Standard InChI: InChI=1S/C19H25F3N4O2/c1-4-10-26(11-5-2)12-13(3)23-17(27)15-8-6-14(7-9-15)16-24-18(28-25-16)19(20,21)22/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,27)/t13-/m1/s1
Standard InChI Key: HMXFCVJIASWKMB-CYBMUJFWSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 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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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC3 Tclin Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (735 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC1 Tclin Class 1 histone deacetylase (459 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 398.43 | Molecular Weight (Monoisotopic): 398.1930 | AlogP: 4.00 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.26 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 4.53 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.75 |
References
| 1. (2015) Trifluoromethyl-oxadiazole derivatives and their use in the treatment of disease, |
| 2. Stott AJ,Maillard MC,Beaumont V,Allcock D,Aziz O,Borchers AH,Blackaby W,Breccia P,Creighton-Gutteridge G,Haughan AF,Jarvis RE,Luckhurst CA,Matthews KL,McAllister G,Pollack S,Saville-Stones E,Van de Poël AJ,Vater HD,Vann J,Williams R,Yates D,Muñoz-Sanjuán I,Dominguez C. (2021) Evaluation of 5-(Trifluoromethyl)-1,2,4-oxadiazole-Based Class IIa HDAC Inhibitors for Huntington's Disease., 12 (3): [PMID:33738065] [10.1021/acsmedchemlett.0c00532] |
| 3. Macabuag N, Esmieu W, Breccia P, Jarvis R, Blackaby W, Lazari O, Urbonas L, Eznarriaga M, Williams R, Strijbosch A, Van de Bospoort R, Matthews K, Clissold C, Ladduwahetty T, Vater H, Heaphy P, Stafford DG, Wang HJ, Mangette JE, McAllister G, Beaumont V, Vogt TF, Wilkinson HA, Doherty EM, Dominguez C.. (2022) Developing HDAC4-Selective Protein Degraders To Investigate the Role of HDAC4 in Huntington's Disease Pathology., 65 (18.0): [PMID:36098485] [10.1021/acs.jmedchem.2c01149] |
Source
Source(2):