Details of the Drug

General Information of Drug (ID: DM4OT8M)

Drug Name

bantag-1

Synonyms

bantag-1; GTPL6176

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): 4

Molecular Weight (mw)

895.2

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C49H82N8O7+2
IUPAC Name: [3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-1-hydroxy-3-(1H-imidazol-3-ium-5-yl)propyl]amino]-5-cyclohexyl-3-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl-trimethylazanium
Canonical SMILES: CC(C)C[C@@H](C(=O)NCC1=CCCC(=C1)C[N+](C)(C)C)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC([C@H](CC3=C[NH+]=CN3)N(C)C(=O)[C@H](CC4=CC=CCC4)NC(=O)OC(C)(C)C)O)O
InChI: InChI=1S/C49H80N8O7/c1-33(2)23-40(45(60)51-29-36-21-16-22-37(24-36)31-57(7,8)9)53-44(59)28-43(58)39(25-34-17-12-10-13-18-34)54-46(61)42(27-38-30-50-32-52-38)56(6)47(62)41(26-35-19-14-11-15-20-35)55-48(63)64-49(3,4)5/h11,14,19,21,24,30,32-34,39-43,46,54,58,61H,10,12-13,15-18,20,22-23,25-29,31H2,1-9H3,(H3-,50,51,52,53,55,59,60,63)/p+2/t39-,40-,41-,42-,43-,46?/m0/s1
InChIKey: DAWSYEXBFLQUER-SLMIJXFKSA-P

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	Antagonist	[2]
Gastrin-releasing peptide receptor (GRPR)	TTC1MVT	GRPR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin-releasing peptide receptor (GRPR)	DTT	GRPR	6.26E-01	-0.29	-0.6

Molecular Expression Atlas (MEA)

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References

1	Regulation of energy homeostasis by bombesin receptor subtype-3: selective receptor agonists for the treatment of obesity. Cell Metab. 2010 Feb 3;11(2):101-12.
2	Comparative pharmacology of bombesin receptor subtype-3, nonpeptide agonist MK-5046, a universal peptide agonist, and peptide antagonist Bantag-1 for human bombesin receptors. J Pharmacol Exp Ther. 2013 Oct;347(1):100-16.