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ID: ALA1713298
Max Phase: Preclinical
Molecular Formula: C24H21F3N2O2
Molecular Weight: 426.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
Standard InChI: InChI=1S/C24H21F3N2O2/c25-24(26,27)31-22-11-9-21(10-12-22)28-23(30)19-7-5-17(6-8-19)15-29-14-13-18-3-1-2-4-20(18)16-29/h1-12H,13-16H2,(H,28,30)
Standard InChI Key: LAMPPZAYRXOJOM-UHFFFAOYSA-N
Associated Targets(Human)
Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
TNF-alpha 1897 Activities
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HEK293 82097 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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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: 426.44 | Molecular Weight (Monoisotopic): 426.1555 | AlogP: 5.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.03 | CX LogP: 6.20 | CX LogD: 5.48 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
| 2. 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] |
| 3. 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):