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Robotnikinin

CAT: 0013-GTR19198605-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198605-02Size:50 mg
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Description
Robotnikinin is a concentration-dependent inhibitor of Sonic Hedgehog (Shh) signaling, functioning through the repression of Shh-induced Gli1 and Gli2 transcription factors. It is a valuable research tool for studying Shh pathway biology in both in vitro and in vivo models, including cancer and developmental research.
CAS Number
1132653-79-2
Field of Research
Pharmacology & Drug Discovery, Stem Cell & Developmental Biology
Smiles
O=C1O[C@@H] (CNC (=O) [C@H] (CC (NCC2=CC=C (Cl) C=C2) =O) C\C=C\CC1) C3=CC=CC=C3
Molecular Formula
C25H27ClN2O4
Molecular Weight
454.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Robotnikinin

binds sonic hedgehog protein to block its signaling pathway; structure in first source

CAS Number1132653-79-2
PubChem CID25109985
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
Molecular FormulaC25H27ClN2O4
Molecular Weight454.9
XLogP3.4
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity654
SMILES
C\1CC(=O)O[C@@H](CNC(=O)[C@@H](C/C=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
InChIKey
DRDSZZCLAHXSAE-BQIDRLATSA-N
Chemical Structure
2D Structure
2D structure of Robotnikinin
CAS: 1132653-79-2
CID: 25109985
Formula: C25H27ClN2O4
MW: 454.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.9
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass454.1659350
Monoisotopic Mass454.1659350
Topological Polar Surface Area84.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity654
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T26110-01Robotnikinin
045259Robotnikinin (N-2-acetamide)

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