Details of the Drug

General Information of Drug (ID: DM5A8KR)

Drug Name

phenylacetyl-Ala,DTrp-phenthylamide

Synonyms

phenylacetyl-Ala,DTrp-phenthylamide; GTPL6192

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

482.6

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C29H30N4O3
IUPAC Name: N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]benzamide
Canonical SMILES: CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H30N4O3/c1-20(32-28(35)22-12-6-3-7-13-22)27(34)33-26(18-23-19-31-25-15-9-8-14-24(23)25)29(36)30-17-16-21-10-4-2-5-11-21/h2-15,19-20,26,31H,16-18H2,1H3,(H,30,36)(H,32,35)(H,33,34)
InChIKey: OXMOOJYZUSQLNA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bombesin receptor (BS)	TTHYDUM	NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN	Agonist	[2]

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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: 6192).
2	Pharmacology of putative selective hBRS-3 receptor agonists for human bombesin receptors (BnR): affinities, potencies and selectivity in multiple native and BnR transfected cells. Peptides. 2010 Aug;31(8):1569-78.