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BLK-IN-2

CAT: 0013-GTR19212171-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212171-02Size:50 mg
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Description
BLK-IN-2 is a potent, irreversible, and selective inhibitor of B-Lymphoid Tyrosine Kinase (BLK; IC50=5.9 nM) with additional activity against BTK (IC50=202 nM) . It demonstrates robust antiproliferative effects in lymphoma cell lines, supporting its use in research on B-cell receptor signaling and hematological malignancies.
CAS Number
2694871-86-6
Field of Research
Cardiovascular Research, Cell Biology, Signal Transduction
Smiles
C (NC1=CC (C (NC=2C=NC (NC3=CC (NC4CCN (C (C=CCN (C) C) =O) CC4) =CC=C3) =NC2) =O) =C (C) C=C1) (=O) C5=CC6=C (C=C5) C=NC=C6
Molecular Formula
C39H41N9O3
Molecular Weight
683.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Blk-IN-2
CAS Number2694871-86-6
PubChem CID163196370
IUPAC NameN-[3-[[2-[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]anilino]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]isoquinoline-6-carboxamide
Molecular FormulaC39H41N9O3
Molecular Weight683.8
XLogP4.6
Topological Polar Surface Area144
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1170
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)C=NC=C3)C(=O)NC4=CN=C(N=C4)NC5=CC(=CC=C5)NC6CCN(CC6)C(=O)/C=C/CN(C)C
InChI
InChI=1S/C39H41N9O3/c1-26-9-12-33(44-37(50)28-10-11-29-23-40-16-13-27(29)20-28)22-35(26)38(51)45-34-24-41-39(42-25-34)46-32-7-4-6-31(21-32)43-30-14-18-48(19-15-30)36(49)8-5-17-47(2)3/h4-13,16,20-25,30,43H,14-15,17-19H2,1-3H3,(H,44,50)(H,45,51)(H,41,42,46)/b8-5+
InChIKey
AWZWOMPLEBTAGQ-VMPITWQZSA-N
Chemical Structure
2D Structure
2D structure of Blk-IN-2
CAS: 2694871-86-6
CID: 163196370
Formula: C39H41N9O3
MW: 683.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight683.8
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass683.33323620
Monoisotopic Mass683.33323620
Topological Polar Surface Area144 Ų
Heavy Atom Count51
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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