Details of the Drug

General Information of Drug (ID: DMQC4HV)

Drug Name

Isoindolinone Urea derivative

Synonyms

CHEMBL184971

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): 1

Molecular Weight (mw)

509.6

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C32H35N3O3
IUPAC Name: N,N-dimethyl-5-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]pentanamide
Canonical SMILES: CC(C)OCC1=CC2=C(C=C1)N(C3=C2C4=C(C5=C3CC6=CC=CC=C65)C(=O)NC4)CCCCC(=O)N(C)C
InChI: InChI=1S/C32H35N3O3/c1-19(2)38-18-20-12-13-26-23(15-20)29-25-17-33-32(37)30(25)28-22-10-6-5-9-21(22)16-24(28)31(29)35(26)14-8-7-11-27(36)34(3)4/h5-6,9-10,12-13,15,19H,7-8,11,14,16-18H2,1-4H3,(H,33,37)
InChIKey: FBRQJIGPZJLFIQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_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
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2

Molecular Expression Atlas (MEA)

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References

1	Isoindolinone ureas: a novel class of KDR kinase inhibitors. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4505-9.