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ID: ALA2037533
Max Phase: Preclinical
Molecular Formula: C24H33N9O3
Molecular Weight: 495.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1
Standard InChI: InChI=1S/C24H33N9O3/c1-2-3-8-15-35-19-11-9-18(10-12-19)16-26-28-24(34)21-20(17-32-13-6-4-5-7-14-32)33(31-27-21)23-22(25)29-36-30-23/h9-12,16H,2-8,13-15,17H2,1H3,(H2,25,29)(H,28,34)/b26-16+
Standard InChI Key: UATPLBTXNAFDAL-WGOQTCKBSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Xanthomonas oryzae pv. oryzae 79 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: 495.59 | Molecular Weight (Monoisotopic): 495.2706 | AlogP: 2.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 149.58 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.59 | CX Basic pKa: 6.83 | CX LogP: 3.65 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
| 2. Min J, Lin D, Zhang Q, Zhang J, Yu Z.. (2012) Structure-based virtual screening of novel inhibitors of the uridyltransferase activity of Xanthomonas oryzae pv. oryzae GlmU., 53 [PMID:22521370] [10.1016/j.ejmech.2012.03.051] |
Source
Source(2):