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125313-92-0

125313-92-0 | 1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-

CAS No: 125313-92-0 Catalog No: AG000NHI MDL No:

Product Description

Catalog Number:
AG000NHI
Chemical Name:
1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-
CAS Number:
125313-92-0
Molecular Formula:
C22H16N4O4
Molecular Weight:
400.3868
IUPAC Name:
3-(1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione
InChI:
InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
InChI Key:
OVSKGTONMLKNPZ-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)C(=C1c1cn(c2c1ccc(c2)[N+](=O)[O-])C)c1cn(c2c1cccc2)C
UNII:
DNZ11VPY7Q

Properties

Complexity:
805  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.117g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
400.394g/mol
Monoisotopic Mass:
400.117g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  

Literature

Title Journal
A phase 2 study of oral MKC-1, an inhibitor of importin-β, tubulin, and the mTOR pathway in patients with unresectable or metastatic pancreatic cancer. Investigational new drugs 20120801
The first design and synthesis of [11C]MKC-1 ([11C]Ro 31-7453), a new potential PET cancer imaging agent. Nuclear medicine and biology 20101001
A phase I clinical and pharmacokinetic study of Ro 31-7453 given as a 7- or 14-day oral twice daily schedule every 4 weeks in patients with solid tumors. Clinical cancer research : an official journal of the American Association for Cancer Research 20040701

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