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ID: ALA3787438
Max Phase: Preclinical
Molecular Formula: C18H17FN6O
Molecular Weight: 352.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21
Standard InChI: InChI=1S/C18H17FN6O/c1-11(2)9-25-16-4-3-12(19)7-14(16)17(24-25)23-15-8-21-6-5-13(15)18(26)22-10-20/h3-8,11H,9H2,1-2H3,(H,22,26)(H,23,24)
Standard InChI Key: HHHITATYTCPWBZ-UHFFFAOYSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 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: 352.37 | Molecular Weight (Monoisotopic): 352.1448 | AlogP: 3.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 3.35 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.79 |
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):