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ID: ALA4277869
Max Phase: Preclinical
Molecular Formula: C17H14FN3O2
Molecular Weight: 311.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccnc(-c2cn(CCc3ccc(F)cc3)cn2)c1
Standard InChI: InChI=1S/C17H14FN3O2/c18-14-3-1-12(2-4-14)6-8-21-10-16(20-11-21)15-9-13(17(22)23)5-7-19-15/h1-5,7,9-11H,6,8H2,(H,22,23)
Standard InChI Key: MDBCUBGXHYXSNR-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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KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A/5B (101 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: 311.32 | Molecular Weight (Monoisotopic): 311.1070 | AlogP: 3.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 2.89 | CX LogP: 2.74 | CX LogD: -0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.00 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):