Details of the Drug | DrugMAP

General Information of Drug (ID: DM6R1YP)

Drug Name	US9682983, 33
Synonyms	SCHEMBL16134982; BDBM148372; US9682983, 33
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			435.5
	Topological Polar Surface Area (xlogp)			3.4
	Rotatable Bond Count (rotbonds)			3
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			6
Chemical Identifiers	Formula C26H25N7 IUPAC Name 4-[6-[6-[(2S,6R)-2,6-dimethylpiperazin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline Canonical SMILES C[C@@H]1CNC[C@@H](N1C2=NC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3)C InChI InChI=1S/C26H25N7/c1-17-11-27-12-18(2)33(17)25-8-7-19(13-29-25)20-14-30-26-23(15-31-32(26)16-20)21-9-10-28-24-6-4-3-5-22(21)24/h3-10,13-18,27H,11-12H2,1-2H3/t17-,18+ InChIKey OVXMCCQKIOSDGE-HDICACEKSA-N
Cross-matching ID	PubChem CID 86275006 TTD ID D0F7CA

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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	BMP inhibitors and methods of use thereof. US9682983.
2	Compounds and methods of use. US10030004.
3	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.