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ID: ALA4289929
Max Phase: Preclinical
Molecular Formula: C19H17FN6O
Molecular Weight: 364.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cnc(-c2cc3[nH]nnc3cn2)c1-c1ccc(F)cc1OCC1CC1
Standard InChI: InChI=1S/C19H17FN6O/c1-26-10-22-18(15-7-14-16(8-21-15)24-25-23-14)19(26)13-5-4-12(20)6-17(13)27-9-11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,23,24,25)
Standard InChI Key: IJEOCHNJDZZTLK-UHFFFAOYSA-N
Associated Targets(Human)
KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
PHF8 Tchem Histone lysine demethylase PHF8 (151 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: 364.38 | Molecular Weight (Monoisotopic): 364.1448 | AlogP: 3.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.41 | CX Basic pKa: 2.61 | CX LogP: 2.94 | CX LogD: 2.65 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.21 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):