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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H25BrN6O4S
Molecular Weight 549.4422
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MPC-3100

SMILES

C[C@@]([H])(C(=O)N1CCC(CC1)CCn2c3c(c(N)ncn3)nc2Sc4cc5c(cc4Br)OCO5)O

InChI

InChIKey=CVBWTNHDKVVFMI-LBPRGKRZSA-N
InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)/t12-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H25BrN6O4S
Molecular Weight 549.4422
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
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

Approval Year

PubMed

PubMed

TitleDatePubMed
Patents

Sample Use Guides

600 mg oral daily dose for 21 days in a 28-day cycle
Route of Administration: Oral
Substance Class Chemical
Created
by admin
on Sat Jun 26 14:42:05 UTC 2021
Edited
by admin
on Sat Jun 26 14:42:05 UTC 2021
Record UNII
9UMA2EEO9Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MPC-3100
Code English
1-PROPANONE, 1-(4-(2-(6-AMINO-8-((6-BROMO-1,3-BENZODIOXOL-5-YL)THIO)-9H-PURIN-9-YL)ETHYL)-1-PIPERIDINYL)-2-HYDROXY-, (2S)-
Systematic Name English
Code System Code Type Description
FDA UNII
9UMA2EEO9Q
Created by admin on Sat Jun 26 14:42:05 UTC 2021 , Edited by admin on Sat Jun 26 14:42:05 UTC 2021
PRIMARY
PUBCHEM
57336747
Created by admin on Sat Jun 26 14:42:05 UTC 2021 , Edited by admin on Sat Jun 26 14:42:05 UTC 2021
PRIMARY
EPA CompTox
958025-66-6
Created by admin on Sat Jun 26 14:42:05 UTC 2021 , Edited by admin on Sat Jun 26 14:42:05 UTC 2021
PRIMARY
CAS
958025-66-6
Created by admin on Sat Jun 26 14:42:05 UTC 2021 , Edited by admin on Sat Jun 26 14:42:05 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
BINDING
IC50
Related Record Type Details
PRODRUG -> METABOLITE ACTIVE
Related Record Type Details
ACTIVE MOIETY