Details of the Drug

General Information of Drug (ID: DMX6ZHQ)

Drug Name

3-(4-(o-toluidino)pyrimidin-2-ylamino)benzamide

Synonyms

2,4-dianilino pyrimidine, 8; CHEMBL400798; BDBM26151

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)

319.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H17N5O
IUPAC Name: 3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
Canonical SMILES: CC1=CC=CC=C1NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N
InChI: InChI=1S/C18H17N5O/c1-12-5-2-3-8-15(12)22-16-9-10-20-18(23-16)21-14-7-4-6-13(11-14)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKey: ZUJLZMHZCZZHLN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_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
LCK tyrosine protein kinase (LCK)	DTT	LCK	4.46E-02	-0.13	-1.09

Molecular Expression Atlas (MEA)

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References

1	N-4-Pyrimidinyl-1H-indazol-4-amine inhibitors of Lck: indazoles as phenol isosteres with improved pharmacokinetics. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4363-8.