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ID: ALA3827611
Max Phase: Preclinical
Molecular Formula: C20H21FN2O2
Molecular Weight: 340.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2
Standard InChI: InChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
Standard InChI Key: SBKJRDAJADZOCH-XGBSXSJOSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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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HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC9 Tclin Histone deacetylase 9 (708 Activities)
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Associated Targets(non-human)
Plasma (6361 Activities)
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Mus musculus (284745 Activities)
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Plasma (10718 Activities)
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Brain (4256 Activities)
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Rattus norvegicus (775804 Activities)
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Hdac1 Histone deacetylase 1/2 (16 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: 340.40 | Molecular Weight (Monoisotopic): 340.1587 | AlogP: 3.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 3.07 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.63 |
References
| 1. Wagner FF, Weïwer M, Steinbacher S, Schomburg A, Reinemer P, Gale JP, Campbell AJ, Fisher SL, Zhao WN, Reis SA, Hennig KM, Thomas M, Müller P, Jefson MR, Fass DM, Haggarty SJ, Zhang YL, Holson EB.. (2016) Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors., 24 (18): [PMID:27377864] [10.1016/j.bmc.2016.06.040] |
Source
Source(1):