Details of the Drug

General Information of Drug (ID: DMQEGJU)

Drug Name

N3-GHQMFYYPra-NH2

Synonyms

N3-GHQMFYYPra-NH2; CHEMBL251540

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)

1080.2

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

31

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C50H61N15O11S
IUPAC Name: (2S)-2-[[(2S)-2-[(2-amino-2-azidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]pentanediamide
Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NC(CC#C)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C(N)N=[N+]=[N-]
InChI: InChI=1S/C50H61N15O11S/c1-3-7-34(43(53)69)57-46(72)38(23-29-10-14-32(66)15-11-29)61-48(74)39(24-30-12-16-33(67)17-13-30)62-47(73)37(22-28-8-5-4-6-9-28)60-45(71)36(20-21-77-2)59-44(70)35(18-19-41(51)68)58-49(75)40(25-31-26-55-27-56-31)63-50(76)42(52)64-65-54/h1,4-6,8-17,26-27,34-40,42,66-67H,7,18-25,52H2,2H3,(H2,51,68)(H2,53,69)(H,55,56)(H,57,72)(H,58,75)(H,59,70)(H,60,71)(H,61,74)(H,62,73)(H,63,76)/t34?,35-,36-,37-,38-,39-,40-,42?/m0/s1
InChIKey: WFAPVEQHLBEDFX-OPPKEQMHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
VEGFR1 messenger RNA (VEGFR1 mRNA)	TT1VAUK	VGFR1_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
VEGFR1 messenger RNA (VEGFR1 mRNA)	DTT	FLT1	1.64E-05	0.29	0.51

Molecular Expression Atlas (MEA)

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References

1	On-resin cyclization of peptide ligands of the Vascular Endothelial Growth Factor Receptor 1 by copper(I)-catalyzed 1,3-dipolar azide-alkyne cycloa... Bioorg Med Chem Lett. 2007 Oct 15;17(20):5590-4.