2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
AlkaPlorer ID: AK262487
Synonym: None
IUPAC Name: 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Structure
SMILES: O=C(O)C1=C(N2C=CC=C2)SC2=C1CCCC2
InChI: InChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
InChIKey: PQZRKVPZZLXACN-UHFFFAOYSA-N
Reference
Structural Study of Dehydrocurvularin, an Inhibitor of Microtubule Assembly
PubChem CID: 913166
CAS: 26176-21-6
COCONUT: CNP0462431
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 247.319
TPSA？: 42.23
MolLogP？: 3.115800000000002
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ATPase family AAA domain-containing protein 5 | Potency | 18348.9 | nM | None |
| Homo sapiens | DNA polymerase iota | Potency | 89125.1 | nM | None |
| Homo sapiens | Glutaminase kidney isoform, mitochondrial | Potency | 19952.6 | nM | None |
| Homo sapiens | HEK293 | IC50 | 20000.0 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 25118.9 | nM | None |
| Homo sapiens | Muscleblind-like protein 1 | Potency | 100000.0 | nM | None |
| Homo sapiens | Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | 20000.0 | nM | None |
| Homo sapiens | Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | 20000.0 | nM | None |
| Homo sapiens | TAR DNA-binding protein 43 | Potency | 17782.8 | nM | None |
| Homo sapiens | TNF-alpha | IC50 | 20000.0 | nM | None |
| Photinus pyralis | Luciferin 4-monooxygenase | Potency | 21331.3 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 11689.1 | nM | None |
| None | Unchecked | Potency | 5623.4 | nM | None |