Details of the Drug

General Information of Drug (ID: DMWD42N)

Drug Name

4-fluorobenzoyl-Phe-Gly-Leu-Arg-Trp-NH2

Synonyms

CHEMBL388586; Peptide analogue, 1; SCHEMBL4132720; BDBM26338; FTM-080; N-[(4-fluorophenyl)carbonyl]-L-phenylalanylglycyl-L-leucyl-L-arginyl-L-tryptophanamide

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)

798.9

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C41H51FN10O6
IUPAC Name: N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
InChIKey: CSDUUNOZBMGMHZ-CUPIEXAXSA-N

Cross-matching ID

PubChem CID: 16735569
TTD ID: D0JE3Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
G-protein coupled receptor 54 (KISS1R)	TT3KBZY	KISSR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
G-protein coupled receptor 54 (KISS1R)	DTT	KISS1R	2.51E-03	0.74	0.91

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Development of novel G-protein-coupled receptor 54 agonists with resistance to degradation by matrix metalloproteinase. J Med Chem. 2008 Dec 11;51(23):7645-9.