MK-0668 mesylateProduct ingredient for MK-0668
- Name
- MK-0668 mesylate
- Drug Entry
- MK-0668
- Accession Number
- DBSALT003021
- Structure
Structure for MK-0668 mesylate (DBSALT003021)
- Synonyms
- Not Available
- UNII
- 26L31S18ZX
- CAS Number
- 865111-04-2
- Weight
- Average: 781.68
Monoisotopic: 780.1205744 - Chemical Formula
- C32H34Cl2N6O9S2
- InChI Key
- KHZPBUGRFNTMOR-YHEIIOCHSA-N
- InChI
- InChI=1S/C31H30Cl2N6O6S.CH4O3S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34;1-5(2,3)4/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43);1H3,(H,2,3,4)/t22-,26+,27+;/m1./s1
- IUPAC Name
- (2S)-2-{[(2S,4R)-1-(3-cyanobenzenesulfonyl)-4-(cyclobutylamino)pyrrolidin-2-yl]formamido}-3-[4-(3,5-dichloropyridine-4-amido)phenyl]propanoic acid; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.OC(=O)[C@H](CC1=CC=C(NC(=O)C2=C(Cl)C=NC=C2Cl)C=C1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)C1=CC=CC(=C1)C#N)NC1CCC1
- External Links
- ChemSpider
- 52083442
- Predicted Properties
Property Value Source Water Solubility 0.00995 mg/mL ALOGPS logP 2.21 ALOGPS logP 0.8 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 2.73 Chemaxon pKa (Strongest Basic) 8.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 181.59 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 171.57 m3·mol-1 Chemaxon Polarizability 67.72 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