Details of the Drug

General Information of Drug (ID: DMJVZBC)

Drug Name

TP-0184

Synonyms

Itacnosertib; UNII-22Z53X5LHF; 22Z53X5LHF; 1628870-27-8; methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine; N4-([2,2'-bipyridin]-3-yl)-N2-[3-methoxy-4-(4-; 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-ylpyridin-3-yl)pyrimidine-2,4-diamine; Itacnosertib [INN]; SCHEMBL16129103; GTPL10632; TP0184; example 11 [WO2014151871A9]; 2,4-Pyrimidinediamine, N4-(2,2'-bipyridin)-3-yl-N2-(3-methoxy-4-(4-methyl-1-piperazinyl)phenyl)-; N2-(3-Methoxy-4-(4-methylpiperazin-1-yl)phenyl)-N4-(2-(pyridin-2-yl)pyridin-3-yl)pyrimidine-2,4-diamine

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

468.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C26H28N8O
IUPAC Name: 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-ylpyridin-3-yl)pyrimidine-2,4-diamine
Canonical SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)NC4=C(N=CC=C4)C5=CC=CC=N5)OC
InChI: InChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)
InChIKey: XSQKEVGTZSBVBR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 86290265
CAS Number: 1628870-27-8
TTD ID: DNI28K

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Activin receptor-like kinase 2 (ALK-2)	TTJNBQA	ACVR1_HUMAN	Inhibitor	[2]
TGF-beta receptor type I (TGFBR1)	TTP4520	TGFR1_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

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
TGF-beta receptor type I (TGFBR1)	DTT	TGFBR1	2.62E-01	0.27	1.01

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03429218) First-in-human Study of Oral TP-0184 in Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of Sumitomo Dainippon Pharma.