Details of the Drug

General Information of Drug (ID: DMUBMN5)

Drug Name
BIBV 308
Synonyms
Terbogrel; UNII-5Z4KWQ5OGN; 149979-74-8; 5Z4KWQ5OGN; CHEMBL281398; Terbogrel [USAN:INN]; BIBV 308 SE; Terbogrel (USAN/INN); AC1O6AAX; SCHEMBL42848; BIBV-308-SE; SCHEMBL15413063; ZINC11726169; BDBM50075624; DB12204; CS-6743; (5E)-6-(m-(3-tert-Butyl-2-cyanoguanidino)phenyl)-6-(3-pyridyl)-5-hexenoic acid; 6-(3-(((Cyanoamino)((1,1-dimethylethyl)amino)methylene)amino)phenyl)-6-(3-pyridinyl)hexenoic acid; HY-19189; D06077; L001474; 6-{3-[1-(tert-butylamino)-2-cyano-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
Indication
Disease Entry ICD 11 Status REF
Peripheral vascular disease BD4Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H27N5O2
IUPAC Name
(E)-6-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
Canonical SMILES
CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=C\\CCCC(=O)O)/C2=CN=CC=C2
InChI
InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+
InChIKey
XUTLOCQNGLJNSA-RGVLZGJSSA-N
Cross-matching ID
PubChem CID
6449876
ChEBI ID
CHEMBL281398
CAS Number
149979-74-8
UNII
5Z4KWQ5OGN
DrugBank ID
DB12204
TTD ID
D0D9LB
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane A2 receptor (TBXA2R) TT2O84V TA2R_HUMAN Antagonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Peripheral vascular disease
ICD Disease Classification BD4Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thromboxane A2 receptor (TBXA2R) DTT TBXA2R 2.78E-04 -0.11 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02223013) Relative Bioavailability and Tolerability of Two New Different Extended Release Capsules of BIBV 308 SE, Versus a Solution of BIBV 308 SE in Healthy Subjects. U.S. National Institutes of Health.
2 AT-1 receptor antagonism modifies the mediation of endothelin-1, thromboxane A2, and catecholamines in the renal constrictor response to angiotensin II. Kidney Int Suppl. 2005 Jan;(93):S3-9.