Details of the Drug

General Information of Drug (ID: DMOJ8QR)

Drug Name

PMID23312943C21

Synonyms

GTPL8135; BDBM50425862

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)

461.4

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H26Cl2N6O
IUPAC Name: 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidine-2,4-diamine
Canonical SMILES: CC1=NOC(=C1)C2=CN=C(N=C2NC3CCC(CC3)N(C)C)NC4=CC(=CC(=C4)Cl)Cl
InChI: InChI=1S/C22H26Cl2N6O/c1-13-8-20(31-29-13)19-12-25-22(27-17-10-14(23)9-15(24)11-17)28-21(19)26-16-4-6-18(7-5-16)30(2)3/h8-12,16,18H,4-7H2,1-3H3,(H2,25,26,27,28)
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
MEK kinase kinase 4 (MAP4K4)	TT6NI13	M4K4_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase SYK (SYK)	TTOU65C	KSYK_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 SYK (SYK)	DTT	SYK	5.20E-02	-0.57	-0.67

Molecular Expression Atlas (MEA)

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References

1	Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett. 2013 Feb 15;23(4):1051-5.