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HRS 4642

CAT: 0013-GTR19236359-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236359-02Size:2 mg
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Description
HRS 4642 is a potent and selective long-acting KRAS G12D inhibitor (Kd = 0.083 nM) that blocks MEK/ERK signaling, demonstrating antitumor efficacy in research models. It reduces tumor burden and, alone or combined with agents like Carfilzomib, promotes an immunocompetent tumor microenvironment in preclinical studies.
CAS Number
2836263-09-1
Product Name Alternative
HRS4642, HRS-4642
Field of Research
Signal Transduction
Purity
99.17% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween-80+45% Saline:5 mg/mL (7.9 mM) ; DMSO:≥ 80 mg/mL
Smiles
C (OC=1N=C2C3=C (N1) C (F) =C (N=C3OC[C@]4 (N2C[C@@]5 (N[C@]4 (CC5) [H]) [H]) [H]) C=6C7=C (C=CC (F) =C7CC) C=C (O) C6) [C@@]89N (C[C@H] (F) C8) CCC9
Molecular Formula
C34H35F3N6O3
Molecular Weight
632.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-Ethyl-6-fluoro-4-((8aS,9S,12R)-4-fluoro-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-8a,9,10,11,12,13-hexahydro-8H-7-oxa-1,3,6,13a,14-pentaaza-9,12-methanonaphtho[1,8-ab]heptalen-5-yl)naphthalen-2-ol
CAS Number2836263-09-1
PubChem CID171853615
IUPAC Name5-ethyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
Molecular FormulaC34H35F3N6O3
Molecular Weight632.7
XLogP4.9
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count46
Formal Charge0
Complexity1130
SMILES
CCC1=C(C=CC2=CC(=CC(=C21)C3=C(C4=C5C(=NC(=N4)OC[C@@]67CCCN6C[C@@H](C7)F)N8C[C@H]9CC[C@@H]([C@H]8COC5=N3)N9)F)O)F
InChI
InChI=1S/C34H35F3N6O3/c1-2-21-23(36)6-4-17-10-20(44)11-22(26(17)21)29-28(37)30-27-31(43-14-19-5-7-24(38-19)25(43)15-45-32(27)39-29)41-33(40-30)46-16-34-8-3-9-42(34)13-18(35)12-34/h4,6,10-11,18-19,24-25,38,44H,2-3,5,7-9,12-16H2,1H3/t18-,19-,24+,25-,34+/m1/s1
InChIKey
XLWBILUNGOIIFR-OWBPVYLJSA-N
Chemical Structure
2D Structure
2D structure of 5-Ethyl-6-fluoro-4-((8aS,9S,12R)-4-fluoro-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-8a,9,10,11,12,13-hexahydro-8H-7-oxa-1,3,6,13a,14-pentaaza-9,12-methanonaphtho[1,8-ab]heptalen-5-yl)naphthalen-2-ol
CAS: 2836263-09-1
CID: 171853615
Formula: C34H35F3N6O3
MW: 632.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.7
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass632.27227349
Monoisotopic Mass632.27227349
Topological Polar Surface Area95.9 Ų
Heavy Atom Count46
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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