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ID: ALA3590426
Max Phase: Preclinical
Molecular Formula: C14H28N2O4
Molecular Weight: 288.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
Standard InChI: InChI=1S/C14H28N2O4/c1-3-4-6-10-15(2)11-7-5-8-13(17)16(20)12-9-14(18)19/h20H,3-12H2,1-2H3,(H,18,19)
Standard InChI Key: HJBMFBWLCUPWEB-UHFFFAOYSA-N
Associated Targets(Human)
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)
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KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KDM6B Tchem Lysine-specific demethylase 6B (280 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: 288.39 | Molecular Weight (Monoisotopic): 288.2049 | AlogP: 1.97 | #Rotatable Bonds: 12 |
| Polar Surface Area: 81.08 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 9.98 | CX LogP: -1.20 | CX LogD: -1.24 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.33 | Np Likeness Score: 0.09 |
References
| 1. Itoh Y, Sawada H, Suzuki M, Tojo T, Sasaki R, Hasegawa M, Mizukami T, Suzuki T.. (2015) Identification of Jumonji AT-Rich Interactive Domain 1A Inhibitors and Their Effect on Cancer Cells., 6 (6): [PMID:26101571] [10.1021/acsmedchemlett.5b00083] |
| 2. Jaikhan P, Buranrat B, Itoh Y, Chotitumnavee J, Kurohara T, Suzuki T.. (2019) Identification of ortho-hydroxy anilide as a novel scaffold for lysine demethylase 5 inhibitors., 29 (10): [PMID:30928196] [10.1016/j.bmcl.2019.03.028] |
| 3. Miyake Y, Itoh Y, Hatanaka A, Suzuma Y, Suzuki M, Kodama H, Arai Y, Suzuki T.. (2019) Identification of novel lysine demethylase 5-selective inhibitors by inhibitor-based fragment merging strategy., 27 (6): [PMID:30745098] [10.1016/j.bmc.2019.02.006] |
Source
Source(1):