MARAVIROC

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AX09
UNII MD6P741W8A

Structure

InChI Key GSNHKUDZZFZSJB-QYOOZWMWSA-N
Smiles Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChI
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H41F2N5O
Molecular Weight 513.68
AlogP 5.95
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 63.05
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
C-C chemokine receptor type 5 antagonist ANTAGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 0-0
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 0.2-25.43 25 0.24 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.2-25.43 - - 0-0
Human immunodeficiency virus 1
0.3-3.8 0.3-50.4 - - -
Macaca mulatta
- - - 0.24 -
Mus musculus
- 5.2 - - -

Target Conservation

Protein: C-C chemokine receptor type 5
Description: C-C chemokine receptor type 5
Organism : Homo sapiens
P51681 ENSG00000160791

Cross References

Resources Reference
ChEBI 63608
ChEMBL CHEMBL1201187
DrugBank DB04835
FDA SRS MD6P741W8A
Guide to Pharmacology 806
PDB MRV
SureChEMBL SCHEMBL51991
ZINC ZINC000100003902
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