Details of the Drug

General Information of Drug (ID: DM57Z8J)

Drug Name

LDN-214117

Synonyms

compound 10 [PMID: 25101911]

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

419.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C25H29N3O3
IUPAC Name: 1-[4-[6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
Canonical SMILES: CC1=C(C=C(C=N1)C2=CC=C(C=C2)N3CCNCC3)C4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1S/C25H29N3O3/c1-17-22(19-14-23(29-2)25(31-4)24(15-19)30-3)13-20(16-27-17)18-5-7-21(8-6-18)28-11-9-26-10-12-28/h5-8,13-16,26H,9-12H2,1-4H3
InChIKey: BHUXVRVMMYAXKN-UHFFFAOYSA-N

Cross-matching ID

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]
Activin receptor-like kinase-1 (ACVRL1)	TTGYPTC	ACVL1_HUMAN	Inhibitor	[2]
Bone morphogenetic protein receptor (BMPR2)	TTGKF90	BMPR2_HUMAN	Inhibitor	[2]
TGF-beta receptor type I (TGFBR1)	TTP4520	TGFR1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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	ACVR1 (587T>C) mutation in a variant form of fibrodysplasia ossificans progressiva: second report. Am J Med Genet A. 2014 Jan;164A(1):220-4.
2	Structure-activity relationship of 3,5-diaryl-2-aminopyridine ALK2 inhibitors reveals unaltered binding affinity for fibrodysplasia ossificans progressiva causing mutants. J Med Chem. 2014 Oct 9;57(19):7900-15.