Details of the Drug

General Information of Drug (ID: DM1D5F0)

Drug Name

HwFwLL-NH2

Synonyms

CHEMBL502208; HwFwLL-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)

900.1

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

23

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C49H61N11O6
IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
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](CC6=CN=CN6)N
InChI: InChI=1S/C49H61N11O6/c1-28(2)18-39(44(51)61)56-46(63)40(19-29(3)4)58-49(66)43(22-32-25-54-38-17-11-9-15-35(32)38)60-47(64)41(20-30-12-6-5-7-13-30)59-48(65)42(21-31-24-53-37-16-10-8-14-34(31)37)57-45(62)36(50)23-33-26-52-27-55-33/h5-17,24-29,36,39-43,53-54H,18-23,50H2,1-4H3,(H2,51,61)(H,52,55)(H,56,63)(H,57,62)(H,58,66)(H,59,65)(H,60,64)/t36-,39-,40-,41-,42+,43+/m0/s1
InChIKey: RGMLIBBPSJGIRX-XLAQBFAFSA-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.