KW-2450Product ingredient for KW-2450 free base
- Name
- KW-2450
- Drug Entry
- KW-2450 free base
- Accession Number
- DBSALT003164
- Structure
Structure for KW-2450 (DBSALT003164)
- Synonyms
- Not Available
- External IDs
- KW-2450
- UNII
- 2TRH1EX32K
- CAS Number
- 1360433-93-7
- Weight
- Average: 687.83
Monoisotopic: 687.218526279 - Chemical Formula
- C35H37N5O6S2
- InChI Key
- SIJKXSMUXNJNQM-HRNDJLQDSA-N
- InChI
- InChI=1S/C28H29N5O3S.C7H8O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31);2-5H,1H3,(H,8,9,10)/b9-8+;
- IUPAC Name
- 4-methylbenzene-1-sulfonic acid; N-(5-{[4-(2-hydroxyacetyl)piperazin-1-yl]methyl}-2-[(1E)-2-(1H-indazol-3-yl)ethenyl]phenyl)-3-methylthiophene-2-carboxamide
- SMILES
- CC1=CC=C(C=C1)S(O)(=O)=O.CC1=C(SC=C1)C(=O)NC1=CC(CN2CCN(CC2)C(=O)CO)=CC=C1\C=C\C1=NNC2=CC=CC=C12
- External Links
- ChemSpider
- 64854132
- Predicted Properties
Property Value Source logP 3.59 Chemaxon pKa (Strongest Acidic) 13.42 Chemaxon pKa (Strongest Basic) 6.25 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 101.56 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 149.11 m3·mol-1 Chemaxon Polarizability 57.17 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon