Details of the Drug

General Information of Drug (ID: DMR8N36)

Drug Name
ML347
Synonyms ML-347
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 352.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H16N4O
IUPAC Name
5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
Canonical SMILES
COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=C5C=CC=NC5=CC=C4)N=C2
InChI
InChI=1S/C22H16N4O/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21/h2-14H,1H3
InChIKey
FVRYPYDPKSZGNS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44577753
ChEBI ID
CHEMBL502351
TTD ID
D0RF7O
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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
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.