Details of the Drug

General Information of Drug (ID: DM8HK0J)

Drug Name

C[homoPhe-Hca-Glu-Gly-Leu-Glu-Glu]-NH2

Synonyms

CHEMBL410408; c[homoPhe-Hca-Glu-Gly-Leu-Glu-Glu]-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): 4

Molecular Weight (mw)

963

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C46H58N8O15
IUPAC Name: 3-[(2S,5S,8S,14S,17S,20S)-20-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-5-[(7-hydroxy-2-oxochromen-4-yl)methyl]-14-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-2-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-8-yl]propanoic acid
Canonical SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CCC(=O)O)CC2=CC(=O)OC3=C2C=CC(=C3)O)CCC4=CC=CC=C4)CC(=O)N)CCC(=O)O
InChI: InChI=1S/C46H58N8O15/c1-24(2)18-33-45(67)53-32(14-17-40(61)62)43(65)49-27(21-36(47)56)9-15-37(57)50-31(12-8-25-6-4-3-5-7-25)44(66)54-34(19-26-20-41(63)69-35-22-28(55)10-11-29(26)35)46(68)52-30(13-16-39(59)60)42(64)48-23-38(58)51-33/h3-7,10-11,20,22,24,27,30-34,55H,8-9,12-19,21,23H2,1-2H3,(H2,47,56)(H,48,64)(H,49,65)(H,50,57)(H,51,58)(H,52,68)(H,53,67)(H,54,66)(H,59,60)(H,61,62)/t27-,30-,31-,32-,33-,34-/m0/s1
InChIKey: TZBPOQODYKOULE-HDARCNCQSA-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	Rational design, structure, and biological evaluation of cyclic peptides mimicking the vascular endothelial growth factor. J Med Chem. 2007 Oct 18;50(21):5135-46.