Details of the Drug

General Information of Drug (ID: DM0YLPV)

Drug Name

C[YYAEGLEE]-NH2

Synonyms

CHEMBL1082940; c[YYAEGLEE]-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)

954

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C44H59N9O15
IUPAC Name: 3-[(2S,5S,8S,11S,17S,20S,23S)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-8-methyl-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid
Canonical SMILES: C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)C(=O)N)CCC(=O)O)CC(C)C)CCC(=O)O
InChI: InChI=1S/C44H59N9O15/c1-22(2)18-31-43(67)52-30(14-17-37(60)61)41(65)50-28(38(45)62)12-15-34(56)48-32(19-24-4-8-26(54)9-5-24)44(68)53-33(20-25-6-10-27(55)11-7-25)42(66)47-23(3)39(63)51-29(13-16-36(58)59)40(64)46-21-35(57)49-31/h4-11,22-23,28-33,54-55H,12-21H2,1-3H3,(H2,45,62)(H,46,64)(H,47,66)(H,48,56)(H,49,57)(H,50,65)(H,51,63)(H,52,67)(H,53,68)(H,58,59)(H,60,61)/t23-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey: WSKHBZRJCGPPOH-RKNQSKIKSA-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	Biochemical and structural analysis of the binding determinants of a vascular endothelial growth factor receptor peptidic antagonist. J Med Chem. 2010 Jun 10;53(11):4428-40.