Details of the Drug

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
ChEBI ID: CHEMBL332347
CAS Number: 159013-54-4
TTD ID: D0V2GT

Drug-Molecule Activity Atlas (DMA)^NEW

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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)

MIA Detail

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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).