| Stereochemistry | ABSOLUTE |
| Molecular Formula | C25H30BrN7O5S.CH4O3S.H2O |
| Molecular Weight | 734.64 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 2 / 2 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
O.CS(O)(=O)=O.C[C@H](N)C(=O)O[C@@H](C)C(=O)N1CCC(CCN2C(SC3=C(Br)C=C4OCOC4=C3)=NC5=C2N=CN=C5N)CC1
InChI
InChIKey=RAKGMCDUYMHUBZ-AXEKQOJOSA-N
InChI=1S/C25H30BrN7O5S.CH4O3S.H2O/c1-13(27)24(35)38-14(2)23(34)32-6-3-15(4-7-32)5-8-33-22-20(21(28)29-11-30-22)31-25(33)39-19-10-18-17(9-16(19)26)36-12-37-18;1-5(2,3)4;/h9-11,13-15H,3-8,12,27H2,1-2H3,(H2,28,29,30);1H3,(H,2,3,4);1H2/t13-,14-;;/m0../s1
| Molecular Formula | CH4O3S |
| Molecular Weight | 96.106 |
| Charge | 0 |
| Count |
MOL RATIO
1 MOL RATIO (average) |
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
| Molecular Formula | H2O |
| Molecular Weight | 18.0153 |
| Charge | 0 |
| Count |
MOL RATIO
1 MOL RATIO (average) |
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
| Molecular Formula | C25H30BrN7O5S |
| Molecular Weight | 620.519 |
| Charge | 0 |
| Count |
MOL RATIO
1 MOL RATIO (average) |
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 2 / 2 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
MPC-3100 is a fully synthetic, orally bioavailable, Hsp90 inhibitor developed by Myriad Pharmaceuticals, Inc for cancer treatment. MPC-3100 targets the N-terminal ATP-binding site of Hsp90 and blocks the activity of ATPase. MPC-3100 shows a broad spectrum anti-proliferative activity against various cancer cell lines, such as HCT-116, NCI-N87 and DU-145. MPC-3100 also inhibits tumor growth in the NCI-N87 gastric cancer xenograft mode. Moreover, pharmacokinetics studies show that MPC-3100 displays a superior oral pharmacokinetics profile, good overall exposure and a reasonable hepatic clearance rate. Phase I clinical studies demonstrate MPC-3100 is safe and tolerated when administered at doses below 600 mg per day
