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ID: ALA4849961
Max Phase: Preclinical
Molecular Formula: C12H10F3N3O2
Molecular Weight: 285.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
Standard InChI: InChI=1S/C12H10F3N3O2/c1-18-5-3-9(17-18)10-6-8(2-4-16-10)11(19)20-7-12(13,14)15/h2-6H,7H2,1H3
Standard InChI Key: TWBUILDKPBEMOR-UHFFFAOYSA-N
Associated Targets(Human)
JMJD6 Tchem Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (51 Activities)
KDM3B Tbio Lysine-specific demethylase 3B (30 Activities)
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KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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ALKBH5 Tchem RNA demethylase ALKBH5 (134 Activities)
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JMJD7 Tbio Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 (11 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 285.23 | Molecular Weight (Monoisotopic): 285.0725 | AlogP: 2.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.21 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -1.68 |
References
| 1. Wang T, Zhang R, Liu Y, Fang Z, Zhang H, Fan Y, Yang S, Xiang R.. (2021) Discovery of a new class of JMJD6 inhibitors and structure-activity relationship study., 44 [PMID:33991627] [10.1016/j.bmcl.2021.128109] |
Source
Source(1):