Details of the Drug

General Information of Drug (ID: DMLXOAQ)

Drug Name
PMID23639540C13a
Synonyms 1435615-18-1; GTPL8155; KS-00000UBW; MolPort-044-728-919; ZINC96270778; BDBM50434751; AKOS032946391; AK687595
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) 346.4
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H18N6O
IUPAC Name
4-[4-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]morpholine
Canonical SMILES
C1COCCN1C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CNN=C5)N=C3
InChI
InChI=1S/C19H18N6O/c1-3-17(24-5-7-26-8-6-24)4-2-14(1)16-9-20-19-18(12-23-25(19)13-16)15-10-21-22-11-15/h1-4,9-13H,5-8H2,(H,21,22)
InChIKey
WCDLCPLAAKUJNY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60182393
TTD ID
D0PP6Y

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]
AMP-activated protein kinase (AMPK) TTLAFZV AAPK1_HUMAN ; AAKB1_HUMAN ; AAKG1_HUMAN Inhibitor [1]
Bone morphogenetic protein receptor (BMPR2) TTGKF90 BMPR2_HUMAN Inhibitor [1]
TGF-beta receptor type II (TGFBR2) TTZE3P7 TGFR2_HUMAN Inhibitor [1]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [1]
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
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
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.