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ID: ALA1488141
Max Phase: Preclinical
Molecular Formula: C20H20N2O3
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1
Standard InChI: InChI=1S/C20H20N2O3/c23-20(19-13-16-3-1-2-4-18(16)25-19)21-17-7-5-15(6-8-17)14-22-9-11-24-12-10-22/h1-8,13H,9-12,14H2,(H,21,23)
Standard InChI Key: RUOGEMGNXBJZMR-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 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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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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: 336.39 | Molecular Weight (Monoisotopic): 336.1474 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.71 | 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: 6.76 | CX LogP: 2.87 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):