Details of the Drug

General Information of Drug (ID: DMTHGMR)

Drug Name

C[YYDEKLEE]-NH2

Synonyms

CHEMBL1082946

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1069.1

Logarithm of the Partition Coefficient (xlogp)

-3.8

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C49H68N10O17
IUPAC Name: 3-[(3S,6S,9S,12S,15S,18S,21S,26S)-9-(4-aminobutyl)-26-carbamoyl-12-(2-carboxyethyl)-15-(carboxymethyl)-18,21-bis[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-3-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)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCC(=O)O)CC(=O)O)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)C(=O)N)CCC(=O)O
InChI: InChI=1S/C49H68N10O17/c1-25(2)21-34-46(73)55-32(15-18-39(63)64)44(71)53-30(42(51)69)14-17-38(62)52-35(22-26-6-10-28(60)11-7-26)47(74)58-36(23-27-8-12-29(61)13-9-27)48(75)59-37(24-41(67)68)49(76)56-33(16-19-40(65)66)45(72)54-31(43(70)57-34)5-3-4-20-50/h6-13,25,30-37,60-61H,3-5,14-24,50H2,1-2H3,(H2,51,69)(H,52,62)(H,53,71)(H,54,72)(H,55,73)(H,56,76)(H,57,70)(H,58,74)(H,59,75)(H,63,64)(H,65,66)(H,67,68)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey: UHCDRMNHCPWMSL-MDKUUQCZSA-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.