XR8-89

CAT: 0931-T63443-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T63443-01Size:25 mg

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

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CAS Number

2817811-16-6

Target

Others, SARS-CoV

Related Pathways

Microbiology/Virology, Others

Bioactivity

XR8-89, a potent inhibitor of papain-like protease (PLpro), exhibits an IC50 value of 0.1 μM and effectively hinders SARS-CoV-2 replication by inducing conformational changes in the SARS-COV-2 papain-like protease. This compound holds potential for SARS-CoV-2 research applications [1].

Smiles

C(N[C@H]1CC[C@@H](O)C1)C=2SC(=CC2)C3=CC([C@H](NC(=O)C4=CC(NC5CNC5)=CC=C4C)C)=CC=C3

Molecular Formula

C29H36N4O2S

Molecular Weight

504.69

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

CID 155801617

CAS Number	2817811-16-6
PubChem CID	155801617
IUPAC Name	5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
Molecular Formula	C29H36N4O2S
Molecular Weight	504.7
XLogP	3.9
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	36
Formal Charge	0
Complexity	721

SMILES

CC1=C(C=C(C=C1)NC2CNC2)C(=O)N[C@H](C)C3=CC=CC(=C3)C4=CC=C(S4)CN[C@H]5CC[C@H](C5)O

InChI

InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22+,25-/m1/s1

InChIKey

IGVYCVBUHQMNRZ-RZTXVSJASA-N

Chemical Structure

2D Structure

CAS: 2817811-16-6

CID: 155801617

Formula: C29H36N4O2S

MW: 504.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	504.7
XLogP3	3.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	504.25589758
Monoisotopic Mass	504.25589758
Topological Polar Surface Area	114 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	721
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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GTR19185209-01	XR8-89
GTR19185642-01	XR8-69
MBS131532	H 89 (Protein kinase inhibitor H-89; H89; H 89)
HY-172758	α-Glucosidase-IN-89
HY-170314	EA-89
HY-156284-01	EGFR-IN-89
HY-15979-01	H-89
HY-D2414	SCOTfluor-89
339933-01	ZBP-89
ABC-TC0701	MPP 89

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