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ID: ALA3192075
Max Phase: Preclinical
Molecular Formula: C14H19ClN6O3
Molecular Weight: 318.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(N/N=C\c2ccc(OC(C)=O)c(OC)c2)n1N.Cl
Standard InChI: InChI=1S/C14H18N6O3.ClH/c1-4-13-17-19-14(20(13)15)18-16-8-10-5-6-11(23-9(2)21)12(7-10)22-3;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/b16-8-;
Standard InChI Key: HOILMFNEAIRWDW-SQIOZQJDSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
microRNA 21 64692 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 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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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: 318.34 | Molecular Weight (Monoisotopic): 318.1440 | AlogP: 0.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.65 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 5.43 | CX LogP: 0.71 | CX LogD: 0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.27 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):