CC-90001

CAT: 0926-DGC85914-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-DGC85914-01Size:10 mg

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CAS Number

1403859-14-2

Smiles

B (C1=C (C=C (C=C1) C (=O) NC2CC2) F) (O) O

Molecular Formula

C16H27N5O2

Molecular Weight

321.42 g/mol

Controlled

Chemical Information

Cc-90001

JNK1 Inhibitor BMS-986360 is an orally bioavailable, second-generation inhibitor of c-Jun N-terminal kinase 1 (JNK-1; JNK1; mitogen-activated protein kinase 8; MAPK8), with potential antineoplastic, anti-inflammatory and anti-fibrotic activities. Upon oral administration, JNK1 inhibitor BMS-986360 selectively targets, binds to and inhibits the activity of JNK1. Inhibition of JNK1-mediated mitogen-activated protein kinase (MAPK)-signaling pathways induces cell cycle arrest and apoptosis, decreases migration and invasion, and inhibits proliferation in JNK1-overexpressing cancer cells. Inhibition of JNK1-mediated pathways may also decrease fibrosis. JNK1, a member of the MAPK family and stress-activated protein, plays a role in the MAPK-mediated signaling pathway. It is often dysregulated in cancer cells and fibrosis.

CAS Number	1403859-14-2
PubChem CID	71237511
IUPAC Name	2-(tert-butylamino)-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide
Molecular Formula	C16H27N5O2
Molecular Weight	321.42
XLogP	2.3
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	412

SMILES

C[C@@H]1CC[C@H](C[C@H]1O)NC2=NC(=NC=C2C(=O)N)NC(C)(C)C

InChI

InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/t9-,10-,12-/m1/s1

InChIKey

QBBRJRLJWXRSHQ-CKYFFXLPSA-N

Chemical Structure

2D Structure

CAS: 1403859-14-2

CID: 71237511

Formula: C16H27N5O2

MW: 321.42

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	321.42
XLogP3	2.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	321.21647512
Monoisotopic Mass	321.21647512
Topological Polar Surface Area	113 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	412
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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