Imitrodast
Basic information
- CAS
114686-12-3- Standard SMILES
O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1- InChIKey
KRBSZXUPPSXPAN-UHFFFAOYSA-N- Molecular formula
- C13H12N2O2S
- Average molar mass
- 260.31 g/mol
- Monoisotopic mass
- 260.0619488
Overview
Imitrodast is a small molecule drug. The usage of the INN stem '-trodast' in the name indicates that Imitrodast is a antiasthmatic thromboxane A2-receptor antagonist. Imitrodast has a monoisotopic molecular weight of 260.06 Da.
Names & identifiers
- Preferred name
- Imitrodast
- IUPAC
- 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid
- English name
- Imitrodast
- Molecular formula
- C13H12N2O2S
- Molecular weight
- 260.31
Names & synonyms
Imitrodast114686-12-3Imitrodast [INN]JCQ5G1KFHNUNII-JCQ5G1KFHNDTXSID701508294,5-Dihydro-2-(imidazol-1-ylmethyl)benzo(b)thiophene-6-carboxylic acid2-(1H-Imidazol-1-ylmethyl)-4,5-dihydrobenzo(b)thiophene-6-carboxylic acidBenzo(b)thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)-4,5-DIHYDRO-2-(IMIDAZOL-1-YLMETHYL)BENZO(.BETA.)THIOPHENE-6-CARBOXYLIC ACIDBenzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)-imitrodastum
Show more names
RefChem:148023DTXCID00733204,5-DIHYDRO-2-(IMIDAZOL-1-YLMETHYL)BENZO(BETA)THIOPHENE-6-CARBOXYLIC ACID2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acidCHEMBL22542SCHEMBL166460orb1819167BDBM50018179
Database identifiers
- CAS
114686-12-3- PubChem CID
- 65922
- DTXSID
DTXSID70150829- ChEMBL
CHEMBL22542
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 83.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 372
Physicochemical properties
- Boiling point
- 494.6 · 494.6±45.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 4.37 · 4.37±0.20(Predicted)
- FDA UNII
- 5 G1KFHN · JCQ5G1KFHN
Chemistry & industry
Applications
UsesImitrodast is an inhibitor of thromboxane synthase. Imitrodast can be used in the research of bronchoconstriction[1].
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Compound notes
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