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NVS MLLT-1

CAT: 0804-HY-160287-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160287-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NVS MLLT-1 (compound 3), a chemical probe, is a potent and selective MLLT1 inhibitor with Kd values of 0.18 μM, 0.24 μM, and 0.22 μM for wild-type, T1 mutants, and T3 mutants, respectively[1][2].
CAS Number
2561471-13-2
UNSPSC
12352005
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/nvs-mllt-1.html
Purity
99.3
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC2=C(C=NC=C2)C=C1)NC3=CC=C4C(NC(CN5[C@H](CCC5)C)=N4)=C3
Molecular Formula
C23H23N5O
Molecular Weight
385.46
References & Citations
[1]Ni X, et al. Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants. ACS Chem Biol. 2021 Apr 16;16 (4) :571-578.|[2]Lee J, et al. The Promise and Peril of Chemical Probe Negative Controls. ACS Chem Biol. 2021 Apr 16;16 (4) :579-585.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Nvs-mllt-1
CAS Number2561471-13-2
PubChem CID155925910
IUPAC NameN-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide
Molecular FormulaC23H23N5O
Molecular Weight385.5
XLogP3.3
Topological Polar Surface Area73.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity586
SMILES
C[C@H]1CCCN1CC2=NC3=C(N2)C=C(C=C3)NC(=O)C4=CC5=C(C=C4)C=NC=C5
InChI
InChI=1S/C23H23N5O/c1-15-3-2-10-28(15)14-22-26-20-7-6-19(12-21(20)27-22)25-23(29)17-4-5-18-13-24-9-8-16(18)11-17/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
InChIKey
ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Nvs-mllt-1
CAS: 2561471-13-2
CID: 155925910
Formula: C23H23N5O
MW: 385.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass385.19026037
Monoisotopic Mass385.19026037
Topological Polar Surface Area73.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity586
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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