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ID: ALA3198979
Max Phase: Preclinical
Molecular Formula: C14H19ClN6O3
Molecular Weight: 318.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O.Cl
Standard InChI: InChI=1S/C14H18N6O3.ClH/c1-4-22-13-7-11(5-6-12(13)23-10(3)21)8-16-18-14-19-17-9(2)20(14)15;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/b16-8+;
Standard InChI Key: RETDGYFISCEZRO-OHGISNTKSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 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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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 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: 318.34 | Molecular Weight (Monoisotopic): 318.1440 | AlogP: 1.07 | #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: | CX Basic pKa: 5.44 | CX LogP: 0.37 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.27 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):