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Dot1L-IN-2

CAT: 0931-T11082-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T11082-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1940206-71-2
Target
Histone Methyltransferase
Related Pathways
Chromatin/Epigenetic
Bioactivity
Dot1l-in-2 is an effective, selective and oral bioutilization inhibitor of histone methyltransferase Dot1L, with IC50 and Ki of 0.4 nM and 0.08 nM, respectively.
Smiles
CC=1N(C=2C(C1)=CC=C(NC=3N=C(NC)C=CN3)C2)C4=C(OC=5C=C6C(=NC5)N(C)C=N6)C=CC=C4
Molecular Formula
C27H24N8O
Molecular Weight
476.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N4-methyl-N2-{2-methyl-1-[2-({3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}oxy)phenyl]-1H-indol-6-yl}pyrimidine-2,4-diamine
CAS Number1940206-71-2
PubChem CID121231410
IUPAC Name4-N-methyl-2-N-[2-methyl-1-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]indol-6-yl]pyrimidine-2,4-diamine
Molecular FormulaC27H24N8O
Molecular Weight476.5
XLogP4.8
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity728
SMILES
CC1=CC2=C(N1C3=CC=CC=C3OC4=CC5=C(N=C4)N(C=N5)C)C=C(C=C2)NC6=NC=CC(=N6)NC
InChI
InChI=1S/C27H24N8O/c1-17-12-18-8-9-19(32-27-29-11-10-25(28-2)33-27)13-23(18)35(17)22-6-4-5-7-24(22)36-20-14-21-26(30-15-20)34(3)16-31-21/h4-16H,1-3H3,(H2,28,29,32,33)
InChIKey
RQVLGMREYUFLPQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N4-methyl-N2-{2-methyl-1-[2-({3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}oxy)phenyl]-1H-indol-6-yl}pyrimidine-2,4-diamine
CAS: 1940206-71-2
CID: 121231410
Formula: C27H24N8O
MW: 476.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass476.20730742
Monoisotopic Mass476.20730742
Topological Polar Surface Area94.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity728
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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