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Danicopan

CAT: 0931-T8509-06Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T8509-06Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1903768-17-1
Target
Complement System
Related Pathways
Immunology/Inflammation
Purity
0.9994
Bioactivity
Danicopan (ACH-4471) (ACH-4471) is a selective, orally active small molecule factor D inhibitor with high binding affinity to human factor D, with a Kd value of 0.54 nM. Danicopan (ACH-4471) inhibits the activity of the complement replacement pathway (APC) and may block the complement replacement pathway in paroxysmal nocturnal hemoglobinuria (PNH) and atypical hemolytic uremic syndrome (aHUS) .
Smiles
CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(cc12)-c1cnc(C)nc1
Molecular Formula
C26H23BrFN7O3
Molecular Weight
580.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Danicopan

Danicopan is an organic molecular entity.

CAS Number1903768-17-1
PubChem CID118323590
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
Molecular FormulaC26H23BrFN7O3
Molecular Weight580.4
XLogP3.3
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity891
SMILES
CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F
InChI
InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
InChIKey
PIBARDGJJAGJAJ-NQIIRXRSSA-N
Chemical Structure
2D Structure
2D structure of Danicopan
CAS: 1903768-17-1
CID: 118323590
Formula: C26H23BrFN7O3
MW: 580.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass579.10298
Monoisotopic Mass579.10298
Topological Polar Surface Area123 Ų
Heavy Atom Count38
Formal Charge0
Complexity891
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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