ANATIBANT

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Synonyms
Status
Molecule Category Free-form
UNII CLO4JRD21F
EPA CompTox DTXSID40175160

Structure

InChI Key XUHBBTKJWIBQMY-MHZLTWQESA-N
Smiles Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1
InChI
InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H36Cl2N6O5S
Molecular Weight 711.67
AlogP 5.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 167.57
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 48.0

Pharmacology

Mechanism of Action Action Reference
Bradykinin B2 receptor antagonist ANTAGONIST PubMed

Target Conservation

Protein: Bradykinin B2 receptor
Description: B2 bradykinin receptor
Organism : Homo sapiens
P30411 ENSG00000168398

Related Entries

Cross References

Resources Reference
ChEBI 138828
ChEMBL CHEMBL2107725
DrugBank DB05038
FDA SRS CLO4JRD21F
Guide to Pharmacology 679
PubChem 9831652
SureChEMBL SCHEMBL6945415
ZINC ZINC000053261548
CONTENTS