Details of the Drug

General Information of Drug (ID: DMGTEXD)

Drug Name

AP-24226

Synonyms

AP-24226; UNII-53D46B0TIH; AP24226; 926922-22-7; 53D46B0TIH; CHEMBL556874; SCHEMBL4135035; SCHEMBL4135027; ZINC43058954; BDBM50294010; KB-74711; Benzamide, 3-((1E)-2-(6-(cyclopropylamino)-9H-purin-9-yl)ethenyl)-4-methyl-N-(4-(trifluoromethyl)-2-pyridinyl)-; 3-(2-(6-(cyclopropylamino)-9H-purin-9-yl)vinyl)-4-methyl-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide

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)

479.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C24H20F3N7O
IUPAC Name: 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=NC=CC(=C2)C(F)(F)F)/C=C/N3C=NC4=C(N=CN=C43)NC5CC5
InChI: InChI=1S/C24H20F3N7O/c1-14-2-3-16(23(35)33-19-11-17(6-8-28-19)24(25,26)27)10-15(14)7-9-34-13-31-20-21(32-18-4-5-18)29-12-30-22(20)34/h2-3,6-13,18H,4-5H2,1H3,(H,28,33,35)(H,29,30,32)/b9-7+
InChIKey: PPHMKXKASWTCSZ-VQHVLOKHSA-N

Cross-matching ID

PubChem CID: 25210550
CAS Number: 926922-22-7
TTD ID: D0D8OY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Proto-oncogene c-Src (SRC)	DTT	SRC	7.46E-03	-0.2	-1.24
Tyrosine-protein kinase ABL1 (ABL)	DTT	ABL1	6.28E-04	0.33	2.07

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	9-(Arenethenyl)purines as dual Src/Abl kinase inhibitors targeting the inactive conformation: design, synthesis, and biological evaluation. J Med Chem. 2009 Aug 13;52(15):4743-56.
2	Discovery of 3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide (AP2453... J Med Chem. 2010 Jun 24;53(12):4701-19.