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Calderasib

CAT: 0013-GTR19234969-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234969-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Calderasib (MK-1084) is a potent and selective KRAS G12C inhibitor (IC50 = 1.2 nM) for research into KRAS-driven cancers. It demonstrates antitumor efficacy in both cellular and animal models and is being investigated as a single agent or combined with immune checkpoint inhibitors like pembrolizumab.
CAS Number
2641216-67-1
Product Name Alternative
MK1084, MK-1084
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Purity
98.69% (May vary between batches)
Solubility
DMSO:80 mg/mL (125.57 mM)
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
Storage Conditions
-20°C
Notes
For research use only.

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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