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IDH1 Inhibitor 2

CAT: 0931-T11611-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T11611-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2244895-42-7
Target
Isocitrate Dehydrogenase (IDH), Dehydrogenase
Related Pathways
Metabolism
Bioactivity
IDH1 Inhibitor 2 (compound 13) is a potent IDH1 inhibitor through direct covalent modification of His315, with an IC50 of 110 nM.
Smiles
C[C@H]1[C@]2([C@@](C=3C(CC2)=CN=C(NC4=CC=CC=C4)N3)(C=C(C#N)C1=O)C5=CC=CC=C5)[H]
Molecular Formula
C26H22N4O
Molecular Weight
406.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

IDH1 Inhibitor 2
CAS Number2244895-42-7
PubChem CID118290999
IUPAC Name(6aS,7S,10aR)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
Molecular FormulaC26H22N4O
Molecular Weight406.5
XLogP5.2
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity757
SMILES
C[C@H]1[C@@H]2CCC3=CN=C(N=C3[C@]2(C=C(C1=O)C#N)C4=CC=CC=C4)NC5=CC=CC=C5
InChI
InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1
InChIKey
BCWIIGSNDGENBB-VAQYAFAPSA-N
Chemical Structure
2D Structure
2D structure of IDH1 Inhibitor 2
CAS: 2244895-42-7
CID: 118290999
Formula: C26H22N4O
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass406.17936134
Monoisotopic Mass406.17936134
Topological Polar Surface Area78.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity757
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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