Atuveciclib S-Enantiomer

CAT: 0931-T10465-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T10465-01Size:100 mg

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CAS Number

2250279-81-1

Target

CDK

Related Pathways

Cell Cycle/Checkpoint

Bioactivity

Atuveciclib S-Enantiomer (BAY-1143572 S-Enantiomer) is a potent and selective CDK9 inhibitor, inhibiting CDK9/CycT1 with an IC50 of 16 nM.

Smiles

O(C)C1=C(C=CC(F)=C1)C=2N=C(NC3=CC(CS(C)(=N)=O)=CC=C3)N=CN2

Molecular Formula

C18H18FN5O2S

Molecular Weight

387.43

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Atuveciclib S-Enantiomer

CAS Number	2250279-81-1
PubChem CID	124647268
IUPAC Name	4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
Molecular Formula	C18H18FN5O2S
Molecular Weight	387.4
XLogP	4
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	588

SMILES

COC1=C(C=CC(=C1)F)C2=NC(=NC=N2)NC3=CC=CC(=C3)C[S@@](=N)(=O)C

InChI

InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m0/s1

InChIKey

ACWKGTGIJRCOOM-MHZLTWQESA-N

Chemical Structure

2D Structure

CAS: 2250279-81-1

CID: 124647268

Formula: C18H18FN5O2S

MW: 387.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	387.4
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	387.11652417
Monoisotopic Mass	387.11652417
Topological Polar Surface Area	109 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	588
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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Alternative Products

Catalog	Name
HY-12871C-01	Atuveciclib S-Enantiomer
AR-C08195-01	(S, S, S) -Cobicistat Enantiomer
MBS3601720-01	Atuveciclib
CS-O-63425	Zavegepant S-enantiomer
HY-16742A-01	Gepotidacin (S enantiomer)
HY-13636A	Fulvestrant (S enantiomer)
HY-19822D-01	Elacestrant (S enantiomer)
MBS3603012-01	Tipifarnib S enantiomer
MBS130454-01	Ruxolitinib S enantiomer
MBS5753079	Elacestrant S enantiomer

Atuveciclib S-Enantiomer

Chemical Information

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