General Information of Drug (ID: DMYBR9D)

Drug Name
BIBP 3226
Synonyms
KUWBXRGRMQZCSS-HSZRJFAPSA-N; BIBP3226; 159013-54-4; BIBP-3226; CHEMBL332347; N2-(Diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-D-arginine amide; BIBP 3226 TRIFLUOROACETATE; [3H]BIBP3226; [3H]-BIBP3226; (2R)-5-(diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide; AC1NSJUK; SCHEMBL650331; GTPL3474; GTPL1485; DTXSID30415502; ZINC3811314; MFCD00938562; BDBM50060728; AKOS034831590; 102691-EP2301936A1; 102691-EP2272841A1; (R)-2-Diphenylacetylamino-5-guanidino-pentanoic acid 4-hydroxy-benzylamide
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 473.6
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H31N5O3
IUPAC Name
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O
InChI
InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
InChIKey
KUWBXRGRMQZCSS-HSZRJFAPSA-N
Cross-matching ID
PubChem CID
5311023
CAS Number
159013-54-4
TTD ID
D0V2GT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuropeptide Y receptor type 1 (NPY1R) TTRK9JT NPY1R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1485).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 305).