Details of the Drug

General Information of Drug (ID: DML7HFP)

Drug Name

BIBO3304

Synonyms

UNII-QKC82E736Q; BIBO3304; QKC82E736Q; CHEMBL1774204; 191868-14-1; BIBO-3304; BIBO 3304 TRIFLUOROACETATE; BIBO-3304 free base; AC1NSJUH; 191868-13-0; GTPL1528; SCHEMBL6899864; CTK8E9767; ZINC3952359; BDBM50343731; AKOS024457083; Benzeneacetamide, N-(1-((((4-(((aminocarbonyl)amino)methyl)phenyl)methyl)amino)carbonyl)-4-((aminoiminomethyl)amino)butyl)-alpha-phenyl-, (R)-; Benzeneacetamide, N-((1R)-1-((((4-(((aminocarbonyl)amino)methyl)phenyl)methyl)amino)carbonyl)-4-((aminoiminomethyl)amino)butyl)-alpha-phenyl-; RT-011503

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

529.6

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C29H35N7O3
IUPAC Name: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]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)CNC(=O)N
InChI: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N

Cross-matching ID

PubChem CID: 5311022
CAS Number: 191868-13-0
TTD ID: D0U5TK

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 1528).
2	Neuropeptide Y induced modulation of dopamine synthesis in the striatum. Regul Pept. 2005 Jul 15;129(1-3):73-8.