ANATIBANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: CLO4JRD21F

Structure
InChI Key XUHBBTKJWIBQMY-MHZLTWQESA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Bradykinin B2 receptor antagonist PubMed

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 138828
ChEMBL CHEMBL2107725
DrugBank DB05038
EPA CompTox DTXSID40175160
FDA SRS CLO4JRD21F
Guide to Pharmacology 679
PubChem 9831652
SureChEMBL SCHEMBL6945415
ZINC ZINC000053261548
CONTENTS