Details of the Drug

General Information of Drug (ID: DML3R5Z)

Drug Name
Atropisomer 1
Synonyms CHEMBL584052; atropisomer 1; Atropisomer 2; SCHEMBL2601123; BDBM50300196
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H15N3O2
IUPAC Name
10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one
Canonical SMILES
C1=CC=C2C(=C1)C3=C4C(=CNC4=NC=C3)C(C(=O)N2)C5=CC=C(C=C5)O
InChI
InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)
InChIKey
LGIBDQRYOFBMTC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44605611
TTD ID
D05MHL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Inhibitor [1]
Janus kinase 3 (JAK-3) TTT7PJU JAK3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole. J Med Chem. 2009 Dec 24;52(24):7938-41.