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ID: ALA1432740
Max Phase: Preclinical
Molecular Formula: C16H18N4O2
Molecular Weight: 298.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NNC(=O)C(=O)NNc1ccccc1C
Standard InChI: InChI=1S/C16H18N4O2/c1-11-7-3-5-9-13(11)17-19-15(21)16(22)20-18-14-10-6-4-8-12(14)2/h3-10,17-18H,1-2H3,(H,19,21)(H,20,22)
Standard InChI Key: HHXVQXRNVKSRRO-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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vpr Aberrant vpr protein (14595 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: 298.35 | Molecular Weight (Monoisotopic): 298.1430 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):