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ID: ALA1229308
Max Phase: Preclinical
Molecular Formula: C14H28N2O4
Molecular Weight: 288.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O
Standard InChI: InChI=1S/C14H28N2O4/c1-15(2)11-8-6-4-3-5-7-9-13(17)16(20)12-10-14(18)19/h20H,3-12H2,1-2H3,(H,18,19)
Standard InChI Key: SBOZGYUGKHFCFF-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
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EGLN2 Tclin Hypoxia-inducible factor prolyl hydroxylase 1 (404 Activities)
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HeLa (62764 Activities)
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KDM7A Tchem Lysine-specific demethylase 7 (35 Activities)
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KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)
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A549 (127892 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: 3.97 | CX Basic pKa: 9.81 | CX LogP: -1.19 | CX LogD: -1.23 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.33 | Np Likeness Score: 0.15 |
References
| 1. Suzuki T, Miyata N.. (2011) Lysine demethylases inhibitors., 54 (24): [PMID:21955276] [10.1021/jm201048w] |
| 2. Suzuki T, Ozasa H, Itoh Y, Zhan P, Sawada H, Mino K, Walport L, Ohkubo R, Kawamura A, Yonezawa M, Tsukada Y, Tumber A, Nakagawa H, Hasegawa M, Sasaki R, Mizukami T, Schofield CJ, Miyata N.. (2013) Identification of the KDM2/7 histone lysine demethylase subfamily inhibitor and its antiproliferative activity., 56 (18): [PMID:23964788] [10.1021/jm400624b] |
| 3. 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] |
Source
Source(1):