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ID: ALA3787669
Max Phase: Preclinical
Molecular Formula: C15H24N4O3
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
Standard InChI: InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
Standard InChI Key: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Associated Targets(Human)
KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
KDM3B Tbio Lysine-specific demethylase 3B (30 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KDM4B Tchem Lysine-specific demethylase 4B (165 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 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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KDM6A Tchem Lysine-specific demethylase 6A (39 Activities)
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KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
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MCF7 (126967 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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MM1.S (1111 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: 308.38 | Molecular Weight (Monoisotopic): 308.1848 | AlogP: 0.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.77 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: 8.49 | CX LogP: -3.31 | CX LogD: -3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.54 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
| 2. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B.. (2020) Targeting histone demethylase KDM5B for cancer treatment., 208 [PMID:32883639] [10.1016/j.ejmech.2020.112760] |
| 3. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):