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NCX 1000

CAT: 0013-GTR19202645-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202645-01Size:25 mg
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Description
NCX 1000 is a nitric oxide (NO) -releasing derivative of ursodeoxycholic acid (UDCA) designed for liver-targeted delivery. It is utilized in research to investigate NO-mediated mechanisms in hepatic models, including studies on portal hypertension and liver fibrosis in both cellular and animal studies.
CAS Number
401519-96-8
Field of Research
Metabolism Research
Smiles
[H][C@@]12CC[C@H] ([C@H] (C) CCC (=O) Oc3ccc (\C=C\C (=O) OCCCCO[N+] ([O-]) =O) cc3OC) [C@@]1 (C) CC[C@@]1 ([H]) [C@@]2 ([H]) [C@@H] (O) C[C@]2 ([H]) C[C@H] (O) CC[C@]12C
Molecular Formula
C38H55NO10
Molecular Weight
685.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

No-ursodeoxycholic acid

NCX-1000 is under investigation in clinical trial NCT00414869 (Preliminary Efficacy and Tolerability of NCX-1000 After Repeated Oral Doses in Patients With Elevated Portal Pressure).

CAS Number401519-96-8
PubChem CID129628949
IUPAC Name[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC38H55NO10
Molecular Weight685.8
XLogP8
Topological Polar Surface Area157
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count49
Formal Charge0
Complexity1170
SMILES
C[C@H](CCC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OCCCCO[N+](=O)[O-])OC)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI
InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1
InChIKey
WTAVOESJEWSDJC-OBOLPPCUSA-N
Chemical Structure
2D Structure
2D structure of No-ursodeoxycholic acid
CAS: 401519-96-8
CID: 129628949
Formula: C38H55NO10
MW: 685.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.8
XLogP38
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass685.38259695
Monoisotopic Mass685.38259695
Topological Polar Surface Area157 Ų
Heavy Atom Count49
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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