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ID: ALA4290290
Max Phase: Preclinical
Molecular Formula: C17H12BrClN6
Molecular Weight: 415.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1Cn1cnc(-c2cc(-c3cn[nH]n3)ccn2)c1Br
Standard InChI: InChI=1S/C17H12BrClN6/c18-17-16(14-7-11(5-6-20-14)15-8-22-24-23-15)21-10-25(17)9-12-3-1-2-4-13(12)19/h1-8,10H,9H2,(H,22,23,24)
Standard InChI Key: FBNBVIIMXLLIEO-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: 415.68 | Molecular Weight (Monoisotopic): 413.9995 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 1.91 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.51 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):