Details of the Drug

General Information of Drug (ID: DM7HSCI)

Drug Name

A-420983

Synonyms

CHEMBL314627; A-420983; N-(4-{4-Amino-1-[4-(4-Methylpiperazin-1-Yl)-Trans-Cyclohexyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide; SCHEMBL6221049; SCHEMBL5803074; SCHEMBL19999345; SCHEMBL14106773; SCHEMBL16752208; STVKLDUINKMZFE-RQNOJGIXSA-N; STVKLDUINKMZFE-PSWAGMNNSA-N; BDBM50145571; L1G; N-(4-(4-amino-1-((trans)-4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide

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): 1

Molecular Weight (mw)

593.7

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C33H39N9O2
IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
Canonical SMILES: CN1CCN(CC1)C2CCC(CC2)N3C4=NC=NC(=C4C(=N3)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7N6C)OC)N
InChI: InChI=1S/C33H39N9O2/c1-39-14-16-41(17-15-39)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(38-42)22-8-13-25(28(19-22)44-3)37-33(43)27-18-21-6-4-5-7-26(21)40(27)2/h4-8,13,18-20,23-24H,9-12,14-17H2,1-3H3,(H,37,43)(H2,34,35,36)
InChIKey: STVKLDUINKMZFE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9549183
TTD ID: D0BS6R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiopoietin 1 receptor (TEK)	TT9VGXW	TIE2_HUMAN	Inhibitor	[1]
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[1]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[1]

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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
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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	A-420983: a potent, orally active inhibitor of lck with efficacy in a model of transplant rejection. Bioorg Med Chem Lett. 2004 May 17;14(10):2613-6.