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Calderasib

CAT: 0931-T86905-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T86905-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2641216-67-1
Target
Kras, Ras
Related Pathways
GPCR/G Protein, MAPK
Purity
0.9869
Bioactivity
Calderasib (MK-1084) is a selective KRAS G12C inhibitor with an IC50 value of 1.2 nM . Calderasib (MK-1084) exhibits significant anticancer activity, and it can be employed either as a monotherapy or in combination with the PD-1 inhibitor Pembrolizumab, providing a versatile approach for the investigation of KRAS-mutant driven cancers.
Smiles
O=C1N2C=3C(C(=N1)N4C(C)CN(C(C=C)=O)C(C)C4)=CC(Cl)=C(N3)C=5C(=C(F)C=CC5F)OCCOC=6C2=C(C(C)C)N=CC6
Molecular Formula
C32H31ClF2N6O4
Molecular Weight
637.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(5S,17aR)-20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-14,17-difluoro-11,12-dihydro-6-(1-methylethyl)-1,18-etheno-4H-pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one
CAS Number2641216-67-1
PubChem CID158634565
IUPAC Name19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one
Molecular FormulaC32H31ClF2N6O4
Molecular Weight637.1
XLogP4.7
Topological Polar Surface Area100
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count45
Formal Charge0
Complexity1160
SMILES
CC1CN(C(CN1C(=O)C=C)C)C2=NC(=O)N3C4=C(C=CN=C4C(C)C)OCCOC5=C(C=CC(=C5C6=C(C=C2C3=N6)Cl)F)F
InChI
InChI=1S/C32H31ClF2N6O4/c1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)27-25-21(34)7-8-22(35)29(25)45-12-11-44-23-9-10-36-26(16(2)3)28(23)41(31(19)37-27)32(43)38-30/h6-10,13,16-18H,1,11-12,14-15H2,2-5H3
InChIKey
BBIVCWWQPMOKAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5S,17aR)-20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-14,17-difluoro-11,12-dihydro-6-(1-methylethyl)-1,18-etheno-4H-pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one
CAS: 2641216-67-1
CID: 158634565
Formula: C32H31ClF2N6O4
MW: 637.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight637.1
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass636.2063375
Monoisotopic Mass636.2063375
Topological Polar Surface Area100 Ų
Heavy Atom Count45
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-162431-01Calderasib
E1829-1mgCalderasib (MK-1084)
A24566-10Calderasib (MK-1084) 10mg
A24566-5Calderasib (MK-1084) 5mg
A24566-50Calderasib (MK-1084) 50mg
A24566-1Calderasib (MK-1084) 1mg

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