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ID: ALA3786409
Max Phase: Preclinical
Molecular Formula: C17H26F3N5O2
Molecular Weight: 389.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
Standard InChI: InChI=1S/C17H26F3N5O2/c1-4-25(8-7-24(2)3)15(26)12-21-11-14-9-13(5-6-22-14)10-23-16(27)17(18,19)20/h5-6,9,21H,4,7-8,10-12H2,1-3H3,(H,23,27)
Standard InChI Key: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Associated Targets(Human)
KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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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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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: 389.42 | Molecular Weight (Monoisotopic): 389.2039 | AlogP: 0.76 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.57 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.65 | CX Basic pKa: 8.52 | CX LogP: -1.18 | CX LogD: -1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.72 |
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] |
Source
Source(1):