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DCC-3116

CAT: 0931-T86167-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T86167-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2543673-19-2
Target
Kras, Ras, Autophagy
Related Pathways
MAPK, GPCR/G Protein, Autophagy
Purity
0.988
Bioactivity
DCC-3116 is an orally active, selective and potent ULK1/2 inhibitor with anticancer activity.DCC-3116 inhibits autophagy and can be used in cancer research.
Smiles
O=C1N(CCOCC1)CCCNC2=NC(=NC=C2C(F)(F)F)NC3=CC=C(C=C3CC)N4CCN(C)CC4
Molecular Formula
C26H36F3N7O2
Molecular Weight
535.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Inlexisertib

Inlexisertib is a small molecule drug. The usage of the INN stem '-sertib' in the name indicates that Inlexisertib is a serine/threonine kinase inhibitor. Inlexisertib is under investigation in clinical trial NCT05957367 (A Study of Inlexisertib (DCC-3116) in Combination With Anticancer Therapies in Participants With Advanced Malignancies). Inlexisertib has a monoisotopic molecular weight of 535.29 Da.

CAS Number2543673-19-2
PubChem CID155269708
IUPAC Name4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
Molecular FormulaC26H36F3N7O2
Molecular Weight535.6
XLogP3.4
Topological Polar Surface Area85.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity738
SMILES
CCC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C(C(=N3)NCCCN4CCOCCC4=O)C(F)(F)F
InChI
InChI=1S/C26H36F3N7O2/c1-3-19-17-20(35-12-10-34(2)11-13-35)5-6-22(19)32-25-31-18-21(26(27,28)29)24(33-25)30-8-4-9-36-14-16-38-15-7-23(36)37/h5-6,17-18H,3-4,7-16H2,1-2H3,(H2,30,31,32,33)
InChIKey
CNBTYICEJGEABG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Inlexisertib
CAS: 2543673-19-2
CID: 155269708
Formula: C26H36F3N7O2
MW: 535.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass535.28825790
Monoisotopic Mass535.28825790
Topological Polar Surface Area85.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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