Details of the Drug

General Information of Drug (ID: DMQ7PIL)

Drug Name

QwFwLL-NH2

Synonyms

CHEMBL499371; QwFwLL-NH2

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)

891.1

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C48H62N10O7
IUPAC Name: (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Canonical SMILES: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)N
InChI: InChI=1S/C48H62N10O7/c1-27(2)20-37(43(51)60)54-45(62)38(21-28(3)4)56-48(65)41(24-31-26-53-36-17-11-9-15-33(31)36)58-46(63)39(22-29-12-6-5-7-13-29)57-47(64)40(55-44(61)34(49)18-19-42(50)59)23-30-25-52-35-16-10-8-14-32(30)35/h5-17,25-28,34,37-41,52-53H,18-24,49H2,1-4H3,(H2,50,59)(H2,51,60)(H,54,62)(H,55,61)(H,56,65)(H,57,64)(H,58,63)/t34-,37-,38-,39-,40+,41+/m0/s1
InChIKey: KUAWHJJXPITBED-QBZLXUEESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Growth hormone secretagogue receptor 1 (GHSR)	TTWDC17	GHSR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Growth hormone secretagogue receptor 1 (GHSR)	DTT	GHSR	4.56E-01	-0.14	-0.74

Molecular Expression Atlas (MEA)

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References

1	Identification of an efficacy switch region in the ghrelin receptor responsible for interchange between agonism and inverse agonism. J Biol Chem. 2007 May 25;282(21):15799-811.