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ID: ALA1312738
Max Phase: Preclinical
Molecular Formula: C21H18O2S
Molecular Weight: 334.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2sc2ccc(C#CC3(O)CCCCC3)cc12
Standard InChI: InChI=1S/C21H18O2S/c22-20-16-6-2-3-7-18(16)24-19-9-8-15(14-17(19)20)10-13-21(23)11-4-1-5-12-21/h2-3,6-9,14,23H,1,4-5,11-12H2
Standard InChI Key: TTZVNRHFYOELBO-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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Associated Targets(non-human)
Hsf1 Heat shock factor protein 1 (5445 Activities)
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Giardia (1682 Activities)
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Luciferin 4-monooxygenase (162 Activities)
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vpr Aberrant vpr protein (14595 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: 334.44 | Molecular Weight (Monoisotopic): 334.1028 | AlogP: 4.46 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -0.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):