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ID: ALA5174998
Max Phase: Preclinical
Molecular Formula: C22H29N3O2
Molecular Weight: 367.49
Associated Items:
Representations
Canonical SMILES: CCCCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
Standard InChI: InChI=1S/C22H29N3O2/c1-3-4-5-6-15-24-25-22(27)21-13-11-20(12-14-21)19-9-7-18(8-10-19)16-23-17(2)26/h7-14,24H,3-6,15-16H2,1-2H3,(H,23,26)(H,25,27)
Standard InChI Key: TYHZHMRYNRDNRX-UHFFFAOYSA-N
Associated Targets(Human)
HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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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HDAC11 Tclin Histone deacetylase 11 (967 Activities)
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SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
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Mus musculus (284745 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: 367.49 | Molecular Weight (Monoisotopic): 367.2260 | AlogP: 3.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.89 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.76 |
References
| 1. Sun P, Wang J, Khan KS, Yang W, Ng BW, Ilment N, Zessin M, Bülbül EF, Robaa D, Erdmann F, Schmidt M, Romier C, Schutkowski M, Cheng AS, Sippl W.. (2022) Development of Alkylated Hydrazides as Highly Potent and Selective Class I Histone Deacetylase Inhibitors with T cell Modulatory Properties., 65 (24.0): [PMID:36449385] [10.1021/acs.jmedchem.2c01132] |
Source
Source(1):