INS-018_055 acetateProduct ingredient for INS018_055
- Name
- INS-018_055 acetate
- Drug Entry
- INS018_055
- Accession Number
- DBSALT003407
- Structure
Structure for INS-018_055 acetate (DBSALT003407)
- Synonyms
- 5’-(4-fluorophenyl)-3’-isopropyl-N-(4-(4-methylpiperazin-1-yl)phenyl)-1H,3’H-[2,4’-biimidazole]-4-carboxamide acetate / 5¬ø-(4-fluorophenyl)-3¬ø-isopropyl-N-(4-(4-methylpiperazin-1-yl) phenyl)-1H,3¬øH-[2,4¬ø-biimidazole]-4-carboxamide acetate
- UNII
- 6X7X6H7YDC
- CAS Number
- Not Available
- Weight
- Average: 547.635
Monoisotopic: 547.270716146 - Chemical Formula
- C29H34FN7O3
- InChI Key
- ZNTKMDMGLAAMFI-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H30FN7O.C2H4O2/c1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34;1-2(3)4/h4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36);1H3,(H,3,4)
- IUPAC Name
- 5'-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3'-(propan-2-yl)-3H,3'H-[2,4'-biimidazole]-4-carboxamide; acetic acid
- SMILES
- CC(O)=O.CC(C)N1C=NC(=C1C1=NC=C(N1)C(=O)NC1=CC=C(C=C1)N1CCN(C)CC1)C1=CC=C(F)C=C1
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 2.69 Chemaxon pKa (Strongest Acidic) 7.65 Chemaxon pKa (Strongest Basic) 8.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 82.08 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 151.88 m3·mol-1 Chemaxon Polarizability 53.59 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon