Details of the Drug

General Information of Drug (ID: DMN7QB8)

Drug Name

PMID24915291C31

Synonyms

GTPL8148; BDBM50020471

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): 1

Molecular Weight (mw)

560.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C29H23F3N6O3
IUPAC Name: 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)NC3=CN=C(N=C3)NC4=CC(=CC=C4)NC(=O)C=C
InChI: InChI=1S/C29H23F3N6O3/c1-3-25(39)35-20-8-5-9-21(13-20)38-28-33-15-23(16-34-28)37-27(41)24-14-22(11-10-17(24)2)36-26(40)18-6-4-7-19(12-18)29(30,31)32/h3-16H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
B lymphocyte kinase (BLK)	TTNDSC3	BLK_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase BMX (BMX)	TTN2I9E	BMX_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase BTK (ATK)	TTGM6VW	BTK_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase Tec (PSCTK4)	TT1ZV49	TEC_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase TXK (TXK)	TT8M1DP	TXK_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
Tyrosine-protein kinase BTK (ATK)	DTT	BTK	3.54E-01	0.24	0.56

Molecular Expression Atlas (MEA)

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References

1	Discovery of a series of 2,5-diaminopyrimidine covalent irreversible inhibitors of Bruton's tyrosine kinase with in vivo antitumor activity. J Med Chem. 2014 Jun 26;57(12):5112-28.