Details of the Drug

General Information of Drug (ID: DMCV602)

Drug Name
LY2523355
Synonyms Litronesib
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 511.7
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H37N5O4S2
IUPAC Name
N-[(5R)-4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
Canonical SMILES
CCNCCS(=O)(=O)NC[C@@]1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)C2=CC=CC=C2
InChI
InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1
InChIKey
YVAFBXLHPINSIK-QHCPKHFHSA-N
Cross-matching ID
PubChem CID
25167017
CAS Number
910634-41-2
DrugBank ID
DB11861
TTD ID
D0W9SL
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kinesin-like protein KIF11 (KIF11) TTTRP0H KIF11_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute myeloid leukaemia
ICD Disease Classification 2A60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Kinesin-like protein KIF11 (KIF11) DTT KIF11 5.72E-26 -1.17 -1.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01416389) A Study of LY2523355 in Patients With Breast Cancer. U.S. National Institutes of Health.
2 Kinesins and cancer. Nat Rev Cancer. 2012 Jul 24;12(8):527-39.