Diastereomer 2
AlkaPlorer ID: AK002424
Synonym: None
IUPAC Name: 2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
Structure
SMILES: CS(=O)(=O)C1=CC(=CC2=C1N(C3=C2CCC3CC(=O)O)CC4=CC=C(C=C4)Cl)F
InChI: InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
InChIKey: NXFFJDQHYLNEJK-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Isatis indigotica | Isatis | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 435.90400000000005
TPSA？: 76.37
MolLogP？: 4.390100000000004
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Liver microsomes | Activity | 16.0 | pmol/hr | 10.1021/jm800219f |
| Homo sapiens | Prostanoid DP receptor | Ki | 0.57 | nM | 10.1021/jm800219f |
| Homo sapiens | Prostanoid DP receptor | Ki | 8.9 | nM | 10.1021/jm0603668 |
| Rattus norvegicus | Liver microsomes | Stability | 32.0 | % | 10.1021/jm800219f |
| Rattus norvegicus | Rattus norvegicus | CL | 2.4 | mL.min-1.kg-1 | 10.1021/jm800219f |
| Rattus norvegicus | Rattus norvegicus | Cmax | 39000.0 | nM | 10.1021/jm800219f |
| Rattus norvegicus | Rattus norvegicus | F | 79.0 | % | 10.1021/jm800219f |
| Rattus norvegicus | Rattus norvegicus | T1/2 | 7.0 | hr | 10.1021/jm800219f |
| None | ADMET | Drug uptake | 103.0 | uM | 10.1021/jm800219f |