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MLT-985

CAT: 0931-T39271Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T39271Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1832576-25-6
Target
MALT, Others
Related Pathways
Others, Immunology/Inflammation
Bioactivity
MLT-985, a highly selective allosteric MALT1 inhibitor, exhibits an IC50 value of 3 nM.
Smiles
CO[C@@H](C)c1c(NC(=O)Nc2cnc(c(Cl)c2)-n2nccn2)cnc2cc(Cl)nn12
Molecular Formula
C17H15Cl2N9O2
Molecular Weight
448.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CAS Number1832576-25-6
PubChem CID129072335
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
Molecular FormulaC17H15Cl2N9O2
Molecular Weight448.3
XLogP1.8
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity600
SMILES
C[C@@H](C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)OC
InChI
InChI=1S/C17H15Cl2N9O2/c1-9(30-2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)/t9-/m0/s1
InChIKey
GBIASRXDYFFUED-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CAS: 1832576-25-6
CID: 129072335
Formula: C17H15Cl2N9O2
MW: 448.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.3
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass447.0725761
Monoisotopic Mass447.0725761
Topological Polar Surface Area124 Ų
Heavy Atom Count30
Formal Charge0
Complexity600
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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