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Rocepafant

CAT: 0127-BUP11562-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11562-04Size:25 mg
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CAS Number
132579-32-9
Synonyms
LAU 8080, LAU8080, BN 50730, LAU-8080, BN50730, BN-50730
Purity
=98%
Smiles
CC=1N2C3=C(C4=C(S3)CN(C(NC5=CC=C(OC)C=C5)=S)CC4)C(=NCC2=NN1)C6=C(Cl)C=CC=C6

Chemical Information

Rocepafant

Rocepafant is a small molecule drug. The usage of the INN stem '-pafant' in the name indicates that Rocepafant is a platelet-activating factor antagonist. Rocepafant has a monoisotopic molecular weight of 534.11 Da.

CAS Number132579-32-9
PubChem CID3033963
IUPAC Name9-(2-chlorophenyl)-N-(4-methoxyphenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
Molecular FormulaC26H23ClN6OS2
Molecular Weight535.1
XLogP4.6
Topological Polar Surface Area128
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity841
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=C(C=C5)OC)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C26H23ClN6OS2/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(35)29-16-7-9-17(34-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,35)
InChIKey
WBGAFGNZNGJVNW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rocepafant
CAS: 132579-32-9
CID: 3033963
Formula: C26H23ClN6OS2
MW: 535.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.1
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass534.1063294
Monoisotopic Mass534.1063294
Topological Polar Surface Area128 Ų
Heavy Atom Count36
Formal Charge0
Complexity841
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

Alternative Products

CatalogName
GTR19196553-01Rocepafant

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