Details of the Drug

General Information of Drug (ID: DMSKW8H)

Drug Name

C[YYDEGLEE]-NH2

Synonyms

CHEMBL389147; c[YYDEGLEE]-NH2; BDBM50223446

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)

998

Logarithm of the Partition Coefficient (xlogp)

-1.7

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C45H59N9O17
IUPAC Name: 3-[(3S,6S,12S,15S,18S,21S,26S)-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)NCC(=O)N1)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/C45H59N9O17/c1-22(2)17-30-42(68)52-29(13-16-37(61)62)41(67)50-27(39(46)65)11-14-34(57)48-31(18-23-3-7-25(55)8-4-23)43(69)53-32(19-24-5-9-26(56)10-6-24)44(70)54-33(20-38(63)64)45(71)51-28(12-15-36(59)60)40(66)47-21-35(58)49-30/h3-10,22,27-33,55-56H,11-21H2,1-2H3,(H2,46,65)(H,47,66)(H,48,57)(H,49,58)(H,50,67)(H,51,71)(H,52,68)(H,53,69)(H,54,70)(H,59,60)(H,61,62)(H,63,64)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey: FRCBDVBWQMWQOW-MRNVWEPHSA-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.