Details of the Drug

General Information of Drug (ID: DM7RFUC)

Drug Name

KwFwLL-NH2

Synonyms

CHEMBL506986; KwFwLL-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)

4.3

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C49H66N10O6
IUPAC Name: (2S)-2,6-diamino-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]hexanamide
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](CCCCN)N
InChI: InChI=1S/C49H66N10O6/c1-29(2)22-39(44(52)60)55-46(62)40(23-30(3)4)57-49(65)43(26-33-28-54-38-20-11-9-17-35(33)38)59-47(63)41(24-31-14-6-5-7-15-31)58-48(64)42(56-45(61)36(51)18-12-13-21-50)25-32-27-53-37-19-10-8-16-34(32)37/h5-11,14-17,19-20,27-30,36,39-43,53-54H,12-13,18,21-26,50-51H2,1-4H3,(H2,52,60)(H,55,62)(H,56,61)(H,57,65)(H,58,64)(H,59,63)/t36-,39-,40-,41-,42+,43+/m0/s1
InChIKey: ZGQSDHNDIKTEJD-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.