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ID: ALA1381178
Max Phase: Preclinical
Molecular Formula: C17H16O3
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
Standard InChI: InChI=1S/C17H16O3/c18-17(19)14-6-4-12(5-7-14)11-20-16-9-8-13-2-1-3-15(13)10-16/h4-10H,1-3,11H2,(H,18,19)
Standard InChI Key: YIJFUZLNVSGATG-UHFFFAOYSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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RXRG Tclin Retinoid X receptor gamma (646 Activities)
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RXRB Tclin Retinoid X receptor beta (726 Activities)
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RXRA Tclin Retinoid X receptor alpha (3637 Activities)
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HepG2 (196354 Activities)
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RARG Tclin Retinoic acid receptor gamma (1154 Activities)
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RARB Tclin Retinoic acid receptor beta (1232 Activities)
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RARA Tclin Retinoic acid receptor alpha (1324 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 268.31 | Molecular Weight (Monoisotopic): 268.1099 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -0.45 |
References
| 1. PubChem BioAssay data set, |
| 2. Heitel P, Gellrich L, Kalinowsky L, Heering J, Kaiser A, Ohrndorf J, Proschak E, Merk D.. (2019) Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype., 10 (2): [PMID:30783504] [10.1021/acsmedchemlett.8b00551] |
Source
Source(2):