Details of the Drug

General Information of Drug (ID: DMPBNYM)

Drug Name

(5-hydroxy-1H-indol-2-yl)(1H-indol-2-yl)methanone

Synonyms

CHEMBL7735; PDGF Receptor Tyrosine Kinase Inhibitor I; D-64406; (5-Hydroxy-1H-2-indolyl)(1H-2-indolyl)-methanone; 249762-62-7; AC1NS9CN; BDBM6581; SCHEMBL4456469; CHEBI:92486; ZINC24261; CTK0J4476; DTXSID20416205; Bis(1H-2-indolyl)methanone 39; IN1158; HSCI1_000198; NCGC00185731-01; 5-Hydroxy-[2,2'-carbonylbis(1H-indole)]; 2-(1H-indol-2-ylcarbonyl)-1H-indol-5-ol; BRD-K27665173-001-01-3; (5-hydroxy-1H-indol-2-yl)-(1H-indol-2-yl)methanone; Methanone, (5-hydroxy-1H-indol-2-yl)-1H-indol-2-yl-

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): 0

Molecular Weight (mw)

276.29

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H12N2O2
IUPAC Name: (5-hydroxy-1H-indol-2-yl)-(1H-indol-2-yl)methanone
Canonical SMILES: C1=CC=C2C(=C1)C=C(N2)C(=O)C3=CC4=C(N3)C=CC(=C4)O
InChI: InChI=1S/C17H12N2O2/c20-12-5-6-14-11(7-12)9-16(19-14)17(21)15-8-10-3-1-2-4-13(10)18-15/h1-9,18-20H
InChIKey: AALNCHNFTKRFEL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5330535
ChEBI ID: CHEBI:92486
CAS Number: 249762-62-7
TTD ID: D0XS9E

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fms-like tyrosine kinase 3 (FLT-3)	TTGJCWZ	FLT3_HUMAN	Inhibitor	[1]
Platelet-derived growth factor receptor alpha (PDGFRA)	TT8FYO9	PGFRA_HUMAN	Inhibitor	[1]
Platelet-derived growth factor receptor beta (PDGFRB)	TTI7421	PGFRB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Platelet-derived growth factor receptor beta (PDGFRB)	DTT	PDGFRB	5.35E-10	0.36	0.89
Fms-like tyrosine kinase 3 (FLT-3)	DTT	FLT3	2.11E-01	-0.05	-0.16

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Novel bis(1H-indol-2-yl)methanones as potent inhibitors of FLT3 and platelet-derived growth factor receptor tyrosine kinase. J Med Chem. 2006 Jun 1;49(11):3101-15.