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Complement factor D-IN-1

CAT: 0931-T16898-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T16898-01Size:5 mg
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CAS Number
1386455-76-0
Target
Others, Complement System
Related Pathways
Others, Immunology/Inflammation
Bioactivity
Complement factor D-IN-1 is a potent and selective small-molecule reversible Factor D inhibitor, with IC50 values of 0.006 μM in the FD Thioesterolytic Fluorescent Assay and 0.05 μM in the MAC Deposition Assay.
Smiles
NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Molecular Formula
C21H19BrN6O3
Molecular Weight
483.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Complement factor D-IN-1
CAS Number1386455-76-0
PubChem CID86673884
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
Molecular FormulaC21H19BrN6O3
Molecular Weight483.3
XLogP2.2
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity753
SMILES
C1[C@H]2[C@@H]1N([C@@H](C2)C(=O)NC3=NC(=CC=C3)Br)C(=O)CN4C5=CC=CC=C5C(=N4)C(=O)N
InChI
InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
InChIKey
CWZUTHDJLNZLCM-DFBGVHRSSA-N
Chemical Structure
2D Structure
2D structure of Complement factor D-IN-1
CAS: 1386455-76-0
CID: 86673884
Formula: C21H19BrN6O3
MW: 483.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.3
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass482.07020
Monoisotopic Mass482.07020
Topological Polar Surface Area123 Ų
Heavy Atom Count31
Formal Charge0
Complexity753
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A20253-50Complement factor D-IN-1 50mg
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A20253-10Complement factor D-IN-1 10mg
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