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ID: ALA1569174
Max Phase: Preclinical
Molecular Formula: C26H26N2O3
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
Standard InChI: InChI=1S/C26H26N2O3/c1-2-31-26(30)22-11-13-24(14-12-22)27-25(29)21-9-7-19(8-10-21)17-28-16-15-20-5-3-4-6-23(20)18-28/h3-14H,2,15-18H2,1H3,(H,27,29)
Standard InChI Key: PFNLTXPEWXUGPM-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
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HEK293 82097 Activities
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TNF-alpha 1897 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
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HEK-293T 167025 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 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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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 414.51 | Molecular Weight (Monoisotopic): 414.1943 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.03 | CX LogP: 5.13 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Khan PM, Correa RG, Divlianska DB, Peddibhotla S, Sessions EH, Magnuson G, Brown B, Suyama E, Yuan H, Mangravita-Novo A, Vicchiarelli M, Su Y, Vasile S, Smith LH, Diaz PW, Reed JC, Roth GP.. (2011) Identification of Inhibitors of NOD1-Induced Nuclear Factor-κB Activation., 2 (10): [PMID:22003428] [10.1021/ml200158b] |
| 5. Jakopin Ž.. (2014) Nucleotide-binding oligomerization domain (NOD) inhibitors: a rational approach toward inhibition of NOD signaling pathway., 57 (16): [PMID:24707857] [10.1021/jm401841p] |
Source
Source(2):