Details of the Drug

General Information of Drug (ID: DMHV75N)

Drug Name

PMID28460551-Compound-1

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Patented	[1]
Colon cancer	2B90.Z	Patented	[1]
Colorectal cancer	2B91.Z	Patented	[1]
Gastric adenocarcinoma	2B72	Patented	[1]
Lung cancer	2C25.0	Patented	[1]
Pancreatic cancer	2C10	Patented	[1]
Prostate cancer	2C82.0	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

539.7

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C31H33N5O2S
IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
Canonical SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=C5)NC2=O)C
InChI: InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-
InChIKey: QDWKGEFGLQMDAM-ULJHMMPZSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-derived growth factor receptor alpha (PDGFRA)	TT8FYO9	PGFRA_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Breast cancer

ICD Disease Classification

2C60-2C65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Platelet-derived growth factor receptor alpha (PDGFRA)	DTT	PDGFRA	3.46E-01	-0.23	-1.55

Molecular Expression Atlas (MEA)

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References

1	Cancer stem cell (CSC) inhibitors: a review of recent patents (2012-2015).Expert Opin Ther Pat. 2017 Jul;27(7):753-761.