Details of the Drug

General Information of Drug (ID: DMSTQGH)

Drug Name

PMID23639540C13d

Synonyms

GTPL8120; BDBM50434752; ZINC96270779

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)

407.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H21N5O
IUPAC Name: 4-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
Canonical SMILES: C1COCCN1C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3
InChI: InChI=1S/C25H21N5O/c1-2-4-24-22(3-1)21(9-10-26-24)23-16-28-30-17-19(15-27-25(23)30)18-5-7-20(8-6-18)29-11-13-31-14-12-29/h1-10,15-17H,11-14H2
InChIKey: SZVLDZCYMADNPG-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 type IB (ACVR1B)	TTPKHTZ	ACV1B_HUMAN	Inhibitor	[1]
Activin receptor-like kinase 2 (ALK-2)	TTJNBQA	ACVR1_HUMAN	Inhibitor	[1]
Activin receptor-like kinase-1 (ACVRL1)	TTGYPTC	ACVL1_HUMAN	Inhibitor	[1]
Bone morphogenetic protein receptor (BMPR2)	TTGKF90	BMPR2_HUMAN	Inhibitor	[1]
TGF-beta receptor type I (TGFBR1)	TTP4520	TGFR1_HUMAN	Inhibitor	[1]
TGF-beta receptor type II (TGFBR2)	TTZE3P7	TGFR2_HUMAN	Inhibitor	[1]

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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	Synthesis and structure-activity relationships of a novel and selective bone morphogenetic protein receptor (BMP) inhibitor derived from the pyrazolo[1.5-a]pyrimidine scaffold of dorsomorphin: the discovery of ML347 as an ALK2 versus ALK3 selective MLPCN probe. Bioorg Med Chem Lett. 2013 Jun 1;23(11):3248-52.