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Delequamine

CAT: 0013-GTR19219634-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219634-01Size:1 mg
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Description
Delequamine (RS 15385-197) is a potent and selective TNIK inhibitor with an IC50 of 8 nM. It has been shown to inhibit colorectal cancer cell viability in vitro and serves as a research tool for studying associated pathways in oncology and neurodevelopmental disorders.
CAS Number
119905-05-4
Product Name Alternative
Adrenergic Receptor, AdrenergicReceptor, α2 adrenergic receptor, RS 15385-197
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
98.75% (May vary between batches)
Smiles
S (C) (=O) (=O) N1[C@]2 (C[C@]3 (C=4C (=CC (OC) =CC4) CCN3C[C@]2 (CCC1) [H]) [H]) [H]
Molecular Formula
C18H26N2O3S
Molecular Weight
350.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Delequamine

Delequamine is a small molecule drug. Delequamine has a monoisotopic molecular weight of 350.17 Da.

CAS Number119905-05-4
PubChem CID60713
IUPAC Name(8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
Molecular FormulaC18H26N2O3S
Molecular Weight350.5
XLogP2
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity561
SMILES
COC1=CC2=C(C=C1)[C@@H]3C[C@H]4[C@H](CCCN4S(=O)(=O)C)CN3CC2
InChI
InChI=1S/C18H26N2O3S/c1-23-15-5-6-16-13(10-15)7-9-19-12-14-4-3-8-20(24(2,21)22)17(14)11-18(16)19/h5-6,10,14,17-18H,3-4,7-9,11-12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKey
JKDBLHWERQWYKF-JLSDUUJJSA-N
Chemical Structure
2D Structure
2D structure of Delequamine
CAS: 119905-05-4
CID: 60713
Formula: C18H26N2O3S
MW: 350.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.5
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass350.16641387
Monoisotopic Mass350.16641387
Topological Polar Surface Area58.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP08114-01Delequamine
HY-106874ADelequamine (hydrochloride)
MBS5776862Delequamine HCl
HY-106874BRel-Delequamine

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