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UCB-5307

CAT: 0013-GTR19243941-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243941-04Size:10 mg
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Description
UCB-5307 is a potent TNF signaling inhibitor with a KD of 9 nM for human TNFα. UCB-5307 can penetrate the preformed hTNF/hTNFR1 complex.
CAS Number
1515887-44-1
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 50 mg/mL (145.59 mM; Ultrasonic)
Smiles
Cc1ccc (C) c (Cn2c (nc3ccccc23) C (O) c2ccncc2) c1
Molecular Formula
C22H21N3O
Molecular Weight
343.42
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

CID 90033751
CAS Number1515887-44-1
PubChem CID90033751
IUPAC Name[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-pyridin-4-ylmethanol
Molecular FormulaC22H21N3O
Molecular Weight343.4
XLogP3.5
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity453
SMILES
CC1=CC(=C(C=C1)C)CN2C3=CC=CC=C3N=C2C(C4=CC=NC=C4)O
InChI
InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3
InChIKey
MKABLXAUPLCAHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 90033751
CAS: 1515887-44-1
CID: 90033751
Formula: C22H21N3O
MW: 343.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass343.168462302
Monoisotopic Mass343.168462302
Topological Polar Surface Area50.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity453
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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