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CI-1044

CAT: 0013-GTR19203496-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19203496-02Size:1 ml x 10 mM (in DMSO)
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Description
CI-1044 is a potent and selective PDE4 inhibitor, exhibiting sub-micromolar IC50 values against the PDE4A, B, C, and D subtypes. This compound is a valuable research tool for investigating PDE4 biology in cellular assays and has been utilized in preclinical studies exploring inflammation and central nervous system disorders.
CAS Number
197894-84-1
Field of Research
Metabolism Research
Smiles
Nc1cc2CCN3c2c (c1) C (=N[C@@H] (NC (=O) c1cccnc1) C3=O) c1ccccc1
Molecular Formula
C23H19N5O2
Molecular Weight
397.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CI 1044

inhibits PDE4; structure in first source

CAS Number197894-84-1
PubChem CID9843744
IUPAC NameN-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-3-carboxamide
Molecular FormulaC23H19N5O2
Molecular Weight397.4
XLogP2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity704
SMILES
C1CN2C(=O)[C@@H](N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5
InChI
InChI=1S/C23H19N5O2/c24-17-11-15-8-10-28-20(15)18(12-17)19(14-5-2-1-3-6-14)26-21(23(28)30)27-22(29)16-7-4-9-25-13-16/h1-7,9,11-13,21H,8,10,24H2,(H,27,29)/t21-/m0/s1
InChIKey
XGXOSJSGDNPEEF-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of CI 1044
CAS: 197894-84-1
CID: 9843744
Formula: C23H19N5O2
MW: 397.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.4
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass397.15387487
Monoisotopic Mass397.15387487
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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