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RAS/RAS-RAF-IN-1

CAT: 0931-T36642Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36642Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2447039-81-6
Target
Others, Ras, Raf
Related Pathways
Others, GPCR/G Protein, MAPK
Bioactivity
RAS/RAS-RAF-IN-1 is a potent inhibitor of RAS and RAS-RAF, exhibiting a KD of 5.0 μμ-15 μμ for cyclophilin A (CYPA) binding affinity and demonstrating antitumor activity[1].
Smiles
[H][C@@]12CCCN(N1)C(=O)[C@H](Cc1cc(O)cc(c1)-c1ccc3c(cn(CC(C)(C)COC2=O)c3c1)C(C)(C)C#N)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C
Molecular Formula
C45H57N7O7
Molecular Weight
807.993
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ras/ras-raf-IN-1
CAS Number2447039-81-6
PubChem CID162642485
IUPAC Name(3S)-N-[(2S)-1-[[(8S,14S)-22-(2-cyanopropan-2-yl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),21,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
Molecular FormulaC45H57N7O7
Molecular Weight808.0
XLogP5.2
Topological Polar Surface Area177
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count59
Formal Charge0
Complexity1660
SMILES
CC(C)[C@@H](C(=O)N[C@H]1CC2=CC(=CC(=C2)O)C3=CC4=C(C=C3)C(=CN4CC(COC(=O)[C@@H]5CCCN(C1=O)N5)(C)C)C(C)(C)C#N)N(C)C(=O)[C@H]6CCN(C6)C(=O)C=C
InChI
InChI=1S/C45H57N7O7/c1-9-38(54)50-16-14-30(22-50)41(56)49(8)39(27(2)3)40(55)47-36-19-28-17-31(20-32(53)18-28)29-12-13-33-34(45(6,7)24-46)23-51(37(33)21-29)25-44(4,5)26-59-43(58)35-11-10-15-52(48-35)42(36)57/h9,12-13,17-18,20-21,23,27,30,35-36,39,48,53H,1,10-11,14-16,19,22,25-26H2,2-8H3,(H,47,55)/t30-,35-,36-,39-/m0/s1
InChIKey
RCXSKUOUWMZVFF-NXCZKTMTSA-N
Chemical Structure
2D Structure
2D structure of Ras/ras-raf-IN-1
CAS: 2447039-81-6
CID: 162642485
Formula: C45H57N7O7
MW: 808.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight808.0
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass807.43194718
Monoisotopic Mass807.43194718
Topological Polar Surface Area177 Ų
Heavy Atom Count59
Formal Charge0
Complexity1660
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-138294-01RAS/RAS-RAF-IN-1
B2680-01B-Raf Kinase (BRAF, Ras Effector)
MBS616134-01KB-RAS (Ras)
MBS6465862-01B-Raf Kinase (BRAF, Ras effector) (PE)
MBS6465788-01B-Raf Kinase (BRAF, Ras effector) (Biotin)
MBS6465786-01B-Raf Kinase (BRAF, Ras effector) (APC)
MBS6465785-01B-Raf Kinase (BRAF, Ras effector) (AP)
RF02-ARaf-RBD beads (binds active Ras protein)
MBS6465823-01B-Raf Kinase (BRAF, Ras effector) (HRP)
MBS6465805-01B-Raf Kinase (BRAF, Ras effector) (FITC)

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