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ID: ALA1315467
Max Phase: Preclinical
Molecular Formula: C27H30N4O6
Molecular Weight: 506.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C27H30N4O6/c1-18(2)13-21(27(35)37-16-20-11-7-4-8-12-20)31-26(34)24-23(29-17-30-24)25(33)28-14-22(32)36-15-19-9-5-3-6-10-19/h3-12,17-18,21H,13-16H2,1-2H3,(H,28,33)(H,29,30)(H,31,34)/t21-/m0/s1
Standard InChI Key: KRLKAHWTOUBUEI-NRFANRHFSA-N
Associated Targets(Human)
Lysosomal alpha-glucosidase 35701 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Trace amine-associated receptor 1 1397 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
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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: 506.56 | Molecular Weight (Monoisotopic): 506.2165 | AlogP: 2.77 | #Rotatable Bonds: 12 |
| Polar Surface Area: 139.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 2.22 | CX LogP: 2.83 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):