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ML309

CAT: 0931-T70890-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70890-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1355446-05-7
Target
Others
Related Pathways
Others
Bioactivity
ML309 is a potent inhibitor of R132H mutant IDH1 capable of reducing 2-hydroxyglutarate production in U87 MG glioblastoma cells. ML309 is capable of potent and selective inhibition of mutant IDH1 and effectively lowers cell-based production of 2-HG in a U87MG mutant glioblastoma cell line.
Smiles
C(N(C(CN1C=2C(N=C1)=CC=CC2)=O)C3=CC(F)=CC=C3)(C(NC4CCCC4)=O)C5=C(C)C=CC=C5
Molecular Formula
C29H29FN4O2
Molecular Weight
484.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclopentyl-2-(2-methylphenyl)acetamide

ML309 is an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor.

CAS Number1355446-05-7
PubChem CID56832449
IUPAC Name2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclopentyl-2-(2-methylphenyl)acetamide
Molecular FormulaC29H29FN4O2
Molecular Weight484.6
XLogP5.4
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity760
SMILES
CC1=CC=CC=C1C(C(=O)NC2CCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=NC5=CC=CC=C54
InChI
InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)
InChIKey
GZLNOSRHZLTDMT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclopentyl-2-(2-methylphenyl)acetamide
CAS: 1355446-05-7
CID: 56832449
Formula: C29H29FN4O2
MW: 484.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.6
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass484.22745434
Monoisotopic Mass484.22745434
Topological Polar Surface Area67.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity760
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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