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ID: ALA3198124
Max Phase: Preclinical
Molecular Formula: C12H17ClN6O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl
Standard InChI: InChI=1S/C12H16N6O2.ClH/c1-3-20-11-6-9(4-5-10(11)19)7-14-16-12-17-15-8(2)18(12)13;/h4-7,19H,3,13H2,1-2H3,(H,16,17);1H/b14-7+;
Standard InChI Key: PIRSRRSZNZMCMK-FJUODKGNSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Transcriptional regulator ERG 5589 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 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: 276.30 | Molecular Weight (Monoisotopic): 276.1335 | AlogP: 0.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 5.52 | CX LogP: 0.46 | CX LogD: 0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):