TAK-418Product ingredient for TAK-418 free base
- Name
- TAK-418
- Drug Entry
- TAK-418 free base
- Accession Number
- DBSALT003371
- Structure
Structure for TAK-418 (DBSALT003371)
- Synonyms
- 5-{(1R,2R)-2-[(Cyclopropylmethyl)amino]cyclopropyl}-N-(tetrahydro-2H-pyran-4-yl)thiophene-3-carboxamide monohydrochloride / TAK 418 / TAK418
- UNII
- LVM0PK6IHG
- CAS Number
- 1818252-53-7
- Weight
- Average: 356.91
Monoisotopic: 356.1325269 - Chemical Formula
- C17H25ClN2O2S
- InChI Key
- LEEWMGOHGNRDKC-CTHHTMFSSA-N
- InChI
- InChI=1S/C17H24N2O2S.ClH/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11;/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20);1H/t14-,15-;/m1./s1
- IUPAC Name
- 5-[(1R,2R)-2-[(cyclopropylmethyl)amino]cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide hydrochloride
- SMILES
- Cl.O=C(NC1CCOCC1)C1=CSC(=C1)[C@@H]1C[C@H]1NCC1CC1
- External Links
- ChemSpider
- 81368198
- Predicted Properties
Property Value Source logP 1.5 Chemaxon pKa (Strongest Acidic) 15.14 Chemaxon pKa (Strongest Basic) 9.26 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.36 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.81 m3·mol-1 Chemaxon Polarizability 36.41 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon