Details of the Drug

General Information of Drug (ID: DMJ6F5C)

Drug Name
XL019
Synonyms
XL019; 945755-56-6; UNII-4L1AM42NVA; (S)-N-(4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)phenyl)pyrrolidine-2-carboxamide; 4L1AM42NVA; (2S)-N-[4-[2-[[4-(4-Morpholinyl)phenyl]amino]-4-pyrimidinyl]phenyl]-2-pyrrolidinecarboxamide; 945750-13-0; (2S)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide; (2S)-N-[4-(2-{[4-(MORPHOLIN-4-YL)PHENYL]AMINO}PYRIMIDIN-4-YL)PHENYL]PYRROLIDINE-2-CARBOXAMIDE; C25H28N6O2; 2-Pyrrolidinecarboxamide, N-(4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)phe
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 3 [1]
Polycythemia vera 2A20.4 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 444.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H28N6O2
IUPAC Name
(2S)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@H](NC1)C(=O)NC2=CC=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1
InChIKey
ISOCDPQFIXDIMS-QHCPKHFHSA-N
Cross-matching ID
PubChem CID
57990869
CAS Number
945755-56-6
DrugBank ID
DB05243
TTD ID
D05AJT
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Janus kinase 2 (JAK-2) DTT JAK2 2.46E-01 -0.41 -0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7971).
2 Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.