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]
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) 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.