Details of the Drug

General Information of Drug (ID: DMOPUIH)

Drug Name

PMID15546730C2

Synonyms

UNII-N9PH4O199D; N9PH4O199D; GTPL8136; BDBM13268

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

373.9

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C17H16ClN5OS
IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
Canonical SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)C)C
InChI: InChI=1S/C17H16ClN5OS/c1-9-5-4-6-12(18)15(9)23-16(24)13-8-19-17(25-13)22-14-7-10(2)20-11(3)21-14/h4-8H,1-3H3,(H,23,24)(H,19,20,21,22)
InChIKey: WFRLFWGASBLYTC-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	[2]
Fyn tyrosine protein kinase (FYN)	TT2B9KF	FYN_HUMAN	Inhibitor	[2]
Hematopoietic cell kinase (HCK)	TT42OGM	HCK_HUMAN	Inhibitor	[2]
Janus kinase 3 (JAK-3)	TTT7PJU	JAK3_HUMAN	Inhibitor	[2]
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[2]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[2]
Tyrosine-protein kinase Fgr (FGR)	TTPOGS1	FGR_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
Janus kinase 3 (JAK-3)	DTT	JAK3	4.94E-03	0.28	1.41
LCK tyrosine protein kinase (LCK)	DTT	LCK	4.46E-02	-0.13	-1.09
Proto-oncogene c-Src (SRC)	DTT	SRC	7.46E-03	-0.2	-1.24
Fyn tyrosine protein kinase (FYN)	DTT	FYN	2.29E-01	-0.1	-0.51

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Discovery and initial SAR of 2-amino-5-carboxamidothiazoles as inhibitors of the Src-family kinase p56(Lck). Bioorg Med Chem Lett. 2003 Nov 17;13(22):4007-10.
2	Discovery of novel 2-(aminoheteroaryl)-thiazole-5-carboxamides as potent and orally active Src-family kinase p56(Lck) inhibitors. Bioorg Med Chem Lett. 2004 Dec 20;14(24):6061-6.