ERK1/2 inhibitor 2

CAT: 0931-T8472-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T8472-01Size:1 mg

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CAS Number

2095719-92-7

Target

Apoptosis, ERK

Related Pathways

Apoptosis, MAPK

Purity

0.9929

Bioactivity

ERK1/2 inhibitor 2 (ASTX029) is a selective and orally bioavailable extracellular signal-regulated kinases 1 and 2 (ERK 1/2) inhibitor, with potential antineoplastic activity.

Smiles

O=C1C=2C(CN1[C@@H](C(N[C@H](CO)C3=CC(OC)=CC(F)=C3)=O)C)=CC=C(C2)C4=NC(NC5CCOCC5)=NC=C4Cl

Molecular Formula

C29H31ClFN5O5

Molecular Weight

584.04

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Beroterkib anhydrous

ASTX-029 is under investigation in clinical trial NCT03520075 (Study of ASTX029 in Subjects With Advanced Solid Tumors).

CAS Number	2095719-92-7
PubChem CID	129053037
IUPAC Name	(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
Molecular Formula	C29H31ClFN5O5
Molecular Weight	584.0
XLogP	2.9
Topological Polar Surface Area	126
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Heavy Atom Count	41
Formal Charge	0
Complexity	900

SMILES

C[C@H](C(=O)N[C@H](CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5

InChI

InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1

InChIKey

BVRGQPJKSKKGIH-PUAOIOHZSA-N

Chemical Structure

2D Structure

CAS: 2095719-92-7

CID: 129053037

Formula: C29H31ClFN5O5

MW: 584.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	584.0
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	583.1997750
Monoisotopic Mass	583.1997750
Topological Polar Surface Area	126 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	900
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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GTR19166157-01	ERK1/2 inhibitor 2
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HY-142437	ERK1/2 inhibitor 8
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GTR19249589-01	ERK1/2 inhibitor 13
HY-145027	ERK1/2 inhibitor 5
MBS5806808	ERK1/2 Inhibitor 6
MBS5805611	ERK1/2 Inhibitor 7

ERK1/2 inhibitor 2

Chemical Information

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