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]
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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: CHEBI:91108
CAS Number: 301836-41-9
TTD ID: D0C7WP

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]

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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-hydroxyacyl-CoA dehydrogenase type-2 (HSD17B10)	OT7RJON4	HCD2_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]
Basigin (BSG)	OTD0CVEC	BASI_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.