Details of the Drug

General Information of Drug (ID: DMZTL7H)

Drug Name
T487
Synonyms AC1MVK5U; 2-(2,4-diethyloctoxy)-N-[2-(2,4-diethyloctoxy)ethyl]-N-methyl-ethanamine; 2-(2,4-diethyloctoxy)-N-[2-(2,4-diethyloctoxy)ethyl]-N-methylethanamine
Indication
Disease Entry ICD 11 Status REF
Psoriatic disorder EA90 Discontinued in Phase 2 [1]
Inflammation 1A00-CA43.1 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 242.23
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H10N4O2
IUPAC Name
4-[(4-nitrophenyl)diazenyl]aniline
Canonical SMILES
C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2
InChIKey
UNBOSJFEZZJZLR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12896
ChEBI ID
CHEBI:75648
CAS Number
730-40-5
DrugBank ID
DB05474
TTD ID
D0E6DI
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 3 (CXCR3) TT1UCIJ CXCR3_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Nuclear factor erythroid 2-related factor 2 (NFE2L2) OT0HENJ5 NF2L2_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Psoriatic disorder
ICD Disease Classification EA90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 3 (CXCR3) DTT CXCR3 1.68E-01 -0.24 -0.52
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of ChemoCentryx.
2 Pharmacological characterization of CXC chemokine receptor 3 ligands and a small molecule antagonist. J Pharmacol Exp Ther. 2005 Jun;313(3):1263-71.
3 Effects of hair dye ingredients on the oxidative stress response: Modulation of the mRNA expressions of NRF2, HO-1, and FOS in HaCaT keratinocytes. Contact Dermatitis. 2020 May;82(5):332-334. doi: 10.1111/cod.13478. Epub 2020 Feb 6.