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BMS-509744

CAT: 0931-T14674-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T14674-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
439575-02-7
Target
Others, IL Receptor, HIV Protease, Immunology/Inflammation related, Tyrosine Kinases
Related Pathways
Tyrosine Kinase/Adaptors, Microbiology/Virology, Proteases/Proteasome, Others, Immunology/Inflammation
Purity
0.997
Bioactivity
BMS-509744 is a selective, ATP-competitive Itk inhibitor with an IC50 of 19 nM. It inhibits IL-8 expression and HIV infection, ameliorates pulmonary inflammation in allergic asthma mouse models, and reduces Imiquimod-induced skin inflammation in mice.
Smiles
O=C(NC1=NC=C(S1)SC2=CC(=C(OC)C=C2C)C(=O)N3CCN(C(=O)C)CC3)C4=CC=C(C=C4)CNC(C)C(C)(C)C
Molecular Formula
C32H41N5O4S2
Molecular Weight
623.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bms-509744

N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide is a member of benzamides.

CAS Number439575-02-7
PubChem CID11467730
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
Molecular FormulaC32H41N5O4S2
Molecular Weight623.8
XLogP5.1
Topological Polar Surface Area157
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity949
SMILES
CC1=CC(=C(C=C1SC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
InChI
InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
InChIKey
ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bms-509744
CAS: 439575-02-7
CID: 11467730
Formula: C32H41N5O4S2
MW: 623.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.8
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass623.25999715
Monoisotopic Mass623.25999715
Topological Polar Surface Area157 Ų
Heavy Atom Count43
Formal Charge0
Complexity949
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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