Details of the Drug

General Information of Drug (ID: DMCJXWK)

Drug Name

URMC-099

Synonyms

compound 1 [PMID 24044867]

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

421.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H27N5
IUPAC Name: 3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
Canonical SMILES: CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC6=C(C=C5)NC=C6)N=C3
InChI: InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase-like 2 (CDKL2)	TTMO45N	CDKL2_HUMAN	Inhibitor	[1]
Death-associated protein kinase 3 (DAPK3)	TTERVQN	DAPK3_HUMAN	Inhibitor	[1]
Fms-like tyrosine kinase 3 (FLT-3)	TTGJCWZ	FLT3_HUMAN	Inhibitor	[1]
Leucine-rich repeat kinase 2 (LRRK2)	TTK0FEA	LRRK2_HUMAN	Inhibitor	[1]
MAPK/ERK kinase kinase 2 (MAP3K2)	TTK1N5G	M3K2_HUMAN	Inhibitor	[1]
Mixed lineage kinase 1 (MAP3K9)	TTUNSIX	M3K9_HUMAN	Inhibitor	[1]
Mixed lineage kinase 2 (MAP3K10)	TT9FN4J	M3K10_HUMAN	Inhibitor	[1]
Mixed lineage kinase 3 (MAP3K11)	TTETX6Q	M3K11_HUMAN	Inhibitor	[1]
SRSF protein kinase 2 (SRPK2)	TTCZEJ9	SRPK2_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
Fms-like tyrosine kinase 3 (FLT-3)	DTT	FLT3	2.11E-01	-0.05	-0.16

Molecular Expression Atlas (MEA)

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References

1	Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3. J Med Chem. 2013 Oct 24;56(20):8032-48.