Details of the Drug

General Information of Drug (ID: DMU6QXV)

Drug Name
ISA-2011B
Synonyms ISA-2011B; 1395347-24-6; GTPL8444; SCHEMBL10020974; AKOS032946525; CS-6374
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) 423.8
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H18ClN3O4
IUPAC Name
(2S,8S)-2-(5-chloro-1H-indol-3-yl)-6-methyl-13,15-dioxa-3,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),10,12(16)-triene-4,7-dione
Canonical SMILES
CN1CC(=O)N2[C@H](C1=O)CC3=CC4=C(C=C3[C@H]2C5=CNC6=C5C=C(C=C6)Cl)OCO4
InChI
InChI=1S/C22H18ClN3O4/c1-25-9-20(27)26-17(22(25)28)4-11-5-18-19(30-10-29-18)7-13(11)21(26)15-8-24-16-3-2-12(23)6-14(15)16/h2-3,5-8,17,21,24H,4,9-10H2,1H3/t17-,21-/m0/s1
InChIKey
FSEZESVJDPKRDS-UWJYYQICSA-N
Cross-matching ID
PubChem CID
49853637
TTD ID
D0GG9W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PtdIns(4)P-5-kinase 1 alpha (PIP5K1A) TTA7DU1 PI51A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Type I phosphatidylinositol-4-phosphate 5-kinases are distinct members of this novel lipid kinase family. J Biol Chem. 1996 Dec 20;271(51):32937-43.
2 The role of PI3K/AKT-related PIP5K1alpha and the discovery of its selective inhibitor for treatment of advanced prostate cancer. Proc Natl Acad Sci U S A. 2014 Sep 2;111(35):E3689-98.