Details of the Drug

General Information of Drug (ID: DMP89K4)

Drug Name

Ac-w-F-F-N-Y-Y-W

Synonyms

CHEMBL405677; Ac-W-F-F-N-Y-Y-W

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1124.2

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

28

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C63H65N9O11
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES: CC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O
InChI: InChI=1S/C63H65N9O11/c1-37(73)50(32-42-35-65-48-18-10-8-16-46(42)48)67-51(28-38-12-4-2-5-13-38)58(77)68-52(29-39-14-6-3-7-15-39)60(79)71-55(34-57(64)76)62(81)70-53(30-40-20-24-44(74)25-21-40)59(78)69-54(31-41-22-26-45(75)27-23-41)61(80)72-56(63(82)83)33-43-36-66-49-19-11-9-17-47(43)49/h2-27,35-36,50-56,65-67,74-75H,28-34H2,1H3,(H2,64,76)(H,68,77)(H,69,78)(H,70,81)(H,71,79)(H,72,80)(H,82,83)/t50-,51+,52+,53+,54+,55+,56+/m1/s1
InChIKey: JNMRBSLUOYEORH-GMXKVRHKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
Endothelin A receptor (EDNRA)	DTT	EDNRA	3.19E-05	-2.69	-1.71

Molecular Expression Atlas (MEA)

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References

1	Res-701-1, synthesis and a reevaluation of its effects on the endothelin receptors, Bioorg. Med. Chem. Lett. 5(6):621-626 (1995).