Details of the Drug

General Information of Drug (ID: DM0YOXQ)

Drug Name
SB-431542
Synonyms
301836-41-9; SB-431542; SB 431542; 4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide; SB431542; UNII-E1557V1V0N; CHEMBL440084; E1557V1V0N; 4-[4-(1,3-BENZODIOXOL-5-YL)-5-(2-PYRIDINYL)-1H-IMIDAZOL-2-YL]BENZAMIDE; 4-(4-(1,3-Benzodioxole-5-yl)-5-(2-pyridyl)-1H-imidazole-2-yl)benzamide; SB 431542 hydrate; C22H16N4O3; 4-[4-(3,4-Methylenedioxyphenyl)-5-(2-pyridyl)-1H-imidazol-2-yl]benzamide; 4-(4-Benzo[1,3]dioxol-5-yl-5-pyridin-2-yl-1H-imidazol-2-yl)-benzamide
Indication
Disease Entry ICD 11 Status REF
Pulmonary fibrosis CB03.4 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 384.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H16N4O3
IUPAC Name
4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5
InChI
InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
InChIKey
FHYUGAJXYORMHI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4521392
ChEBI ID
CHEMBL440084
CAS Number
301836-41-9
TTD ID
D0C7WP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TGF-beta receptor type I (TGFBR1) TTP4520 TGFR1_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (HSD3B1) OTNAZVKB 3BHS1_HUMAN Gene/Protein Processing [3]
3-ketodihydrosphingosine reductase (KDSR) OTCIES3H KDSR_HUMAN Gene/Protein Processing [3]
Adipocyte plasma membrane-associated protein (APMAP) OT1P2GJA APMAP_HUMAN Gene/Protein Processing [3]
AP-1 complex subunit beta-1 (AP1B1) OTY0K84R AP1B1_HUMAN Gene/Protein Processing [3]
AP-2 complex subunit alpha-1 (AP2A1) OTEFZB21 AP2A1_HUMAN Gene/Protein Processing [3]
AP-2 complex subunit alpha-2 (AP2A2) OTD1UGUN AP2A2_HUMAN Gene/Protein Processing [3]
Band 4.1-like protein 5 (EPB41L5) OTPPQPLU E41L5_HUMAN Gene/Protein Processing [3]
Basal cell adhesion molecule (BCAM) OTHZOPSD BCAM_HUMAN Gene/Protein Processing [3]
Cadherin-3 (CDH3) OTKNLQU7 CADH3_HUMAN Gene/Protein Processing [3]
Catenin alpha-1 (CTNNA1) OTFC725Z CTNA1_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 Pulmonary fibrosis
ICD Disease Classification CB03.4
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 Drugs and Targets in Fibrosis. Front Pharmacol. 2017 Nov 23;8:855.
2 Pyrazolone based TGFbetaR1 kinase inhibitors. Bioorg Med Chem Lett. 2010 Jan 1;20(1):326-9.
3 Activin/nodal signaling switches the terminal fate of human embryonic stem cell-derived trophoblasts. J Biol Chem. 2015 Apr 3;290(14):8834-48.