CC-99677

CAT: 0931-T39321-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T39321-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1887069-10-4

Target

HSP, MAPK

Related Pathways

Metabolism, MAPK, Cytoskeletal Signaling

Purity

0.9987

Bioactivity

CC-99677 (Gamcemetinib) is a selectively targeted covalent MAPKAPK2 (MK2) inhibitor for autoimmune diseases that translates biochemical potency into cellular potency as demonstrated by potent inhibition of heat shock protein 27 (HSP1) phosphorylation in LPS-activated monocyte THP-27 cells via a nucleophilic aromatic substitution (SNAr) mechanism.CC-99677 in Rat experiments demonstrated potency in both biochemical (IC 50 =156.3 nM) and cellular assays (EC 50 =89 nM) .

Smiles

CCOCc1cnc(Cl)nc1Oc1ccc2c3c4NC[C@@H](C)NC(=O)c4sc3ccc2n1

Molecular Formula

C22H20ClN5O3S

Molecular Weight

469.94

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Gamcemetinib

Gamcemetinib is a small molecule drug. The usage of the INN stem '-tinib' in the name indicates that Gamcemetinib is a tyrosine kinase inhibitor. Gamcemetinib is under investigation in clinical trial NCT04947579 (A Study of CC-99677 in Participants With Active Ankylosing Spondylitis). Gamcemetinib has a monoisotopic molecular weight of 469.1 Da.

CAS Number	1887069-10-4
PubChem CID	118936948
IUPAC Name	(15R)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
Molecular Formula	C22H20ClN5O3S
Molecular Weight	469.9
XLogP	4.5
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	32
Formal Charge	0
Complexity	677

SMILES

CCOCC1=CN=C(N=C1OC2=NC3=C(C=C2)C4=C(C=C3)SC5=C4NC[C@H](NC5=O)C)Cl

InChI

InChI=1S/C22H20ClN5O3S/c1-3-30-10-12-9-25-22(23)28-21(12)31-16-7-4-13-14(27-16)5-6-15-17(13)18-19(32-15)20(29)26-11(2)8-24-18/h4-7,9,11,24H,3,8,10H2,1-2H3,(H,26,29)/t11-/m1/s1

InChIKey

PYOQIOLRFIRRSO-LLVKDONJSA-N

Chemical Structure

2D Structure

CAS: 1887069-10-4

CID: 118936948

Formula: C22H20ClN5O3S

MW: 469.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	469.9
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	469.0975384
Monoisotopic Mass	469.0975384
Topological Polar Surface Area	127 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	677
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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