Details of the Drug

General Information of Drug (ID: DMYS13R)

Drug Name
XL999
Indication
Disease Entry ICD 11 Status REF
Advanced malignancy 2A00-2F9Z Phase 1 [1]
Therapeutic Class
Anticancer Agents
Affected Organisms
Humans and other mammals
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 445.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H28FN5O
IUPAC Name
(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
Canonical SMILES
CCN1CCC(CC1)NC2=CC\\3=C(C=C2)NC(=O)/C3=C(/C4=CC(=CC=C4)F)\\C5=NC=C(N5)C
InChI
InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23-
InChIKey
DMQYDVBIPXAAJA-VHXPQNKSSA-N
Cross-matching ID
PubChem CID
10433653
CAS Number
705946-27-6
DrugBank ID
DB05014
TTD ID
D07PNT
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_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 Advanced malignancy
ICD Disease Classification 2A00-2F9Z
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 Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
2 Gateways to clinical trials. Methods Find Exp Clin Pharmacol. 2007 Mar;29(2):153-73.