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NIBR-1282

CAT: 0931-T69219-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69219-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
470689-87-3
Target
Others
Related Pathways
Others
Bioactivity
NIBR-1282 is a CCR5 antagonist.
Smiles
N(C1CCN(CC1)C2(C)CCN(C(=O)C3=C(C)N(=O)=CC=C3C)CC2)(C4=CC=CC=C4)C=5C=CC=NC5
Molecular Formula
C30H37N5O2
Molecular Weight
499.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nibr-1282

a selective, competitive CCR5 antagonist with good oral bioavailability; structure in first source

CAS Number470689-87-3
PubChem CID10278617
IUPAC Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Molecular FormulaC30H37N5O2
Molecular Weight499.6
XLogP3.7
Topological Polar Surface Area65.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity742
SMILES
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5
InChI
InChI=1S/C30H37N5O2/c1-23-11-19-34(37)24(2)28(23)29(36)32-20-14-30(3,15-21-32)33-17-12-26(13-18-33)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16,19,22,26H,12-15,17-18,20-21H2,1-3H3
InChIKey
DDVVRHNNOPQPGB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nibr-1282
CAS: 470689-87-3
CID: 10278617
Formula: C30H37N5O2
MW: 499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.6
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass499.29472544
Monoisotopic Mass499.29472544
Topological Polar Surface Area65.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity742
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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