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ID: ALA1484387
Max Phase: Preclinical
Molecular Formula: C23H21NO4
Molecular Weight: 375.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C23H21NO4/c1-27-21-9-5-6-17(14-21)15-24-22(25)16-28-20-12-10-19(11-13-20)23(26)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,24,25)
Standard InChI Key: LIDHRFNTWFHTNA-UHFFFAOYSA-N
Associated Targets(Human)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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SKN7 Transcription factor SKN7 (365 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
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Properties
| Molecular Weight: 375.42 | Molecular Weight (Monoisotopic): 375.1471 | AlogP: 3.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.25 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):