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Cligosiban

CAT: 1410-M16474-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M16474-01Size:5 mg
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Description
A potent, specific oxytocin receptor antagonist with Ki of 9.5 nM, displays high selectivity over the vasopressin receptors.
CAS Number
900510-03-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
419.841
Molecular Formula
C19H19ClFN5O3
Notes
Research use only, not for human use.
Receptor
OXTR

Chemical Information

Cligosiban

Cligosiban is a small molecule drug. The usage of the INN stem '-siban' in the name indicates that Cligosiban is a oxytocin antagonist. Cligosiban has a monoisotopic molecular weight of 419.12 Da.

CAS Number900510-03-4
PubChem CID11683187
IUPAC Name5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.8
XLogP2.7
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity532
SMILES
COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3CC(C3)OC4=C(C=C(C=C4)F)Cl
InChI
InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3
InChIKey
HNIFCPBQMKPRCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cligosiban
CAS: 900510-03-4
CID: 11683187
Formula: C19H19ClFN5O3
MW: 419.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.8
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass419.1160453
Monoisotopic Mass419.1160453
Topological Polar Surface Area74.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity532
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

Alternative Products

CatalogName
MBS3606468-01Cligosiban
HY-15023R-01Cligosiban (Standard)

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