Details of the Drug

General Information of Drug (ID: DM4DOUB)

Drug Name
PMID28460551-Compound-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 398.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H27FN4O2
IUPAC Name
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
Canonical SMILES
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C
InChI
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChIKey
WINHZLLDWRZWRT-ATVHPVEESA-N
Cross-matching ID
PubChem CID
5329102
ChEBI ID
CHEBI:38940
CAS Number
557795-19-4
DrugBank ID
DB01268
TTD ID
D0YX2B
ACDINA ID
D00646
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
Platelet-derived growth factor receptor beta (PDGFRB) TTI7421 PGFRB_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
(3R)-3-hydroxyacyl-CoA dehydrogenase (HSD17B8) OTX1DWEF DHB8_HUMAN Gene/Protein Processing [2]
1-acyl-sn-glycerol-3-phosphate acyltransferase beta (AGPAT2) OT5I4Y9K PLCB_HUMAN Gene/Protein Processing [2]
1-acylglycerol-3-phosphate O-acyltransferase PNPLA3 (PNPLA3) OTR4990X PLPL3_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 3-phosphate 5-kinase (PIKFYVE) OTO3HGAA FYV1_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2 (PLCB2) OTPAHDGO PLCB2_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 (PLCB3) OT0OMDEM PLCB3_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4 (PLCB4) OTPA0QHW PLCB4_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (PLCD1) OT6WFVXZ PLCD1_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3 (PLCD3) OTB22A4J PLCD3_HUMAN Gene/Protein Processing [2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 (PLCE1) OTJISZOX PLCE1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Platelet-derived growth factor receptor beta (PDGFRB) DTT PDGFRB 5.35E-10 0.36 0.89
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cancer stem cell (CSC) inhibitors: a review of recent patents (2012-2015).Expert Opin Ther Pat. 2017 Jul;27(7):753-761.
2 Cell-based two-dimensional morphological assessment system to predict cancer drug-induced cardiotoxicity using human induced pluripotent stem cell-derived cardiomyocytes. Toxicol Appl Pharmacol. 2019 Nov 15;383:114761. doi: 10.1016/j.taap.2019.114761. Epub 2019 Sep 15.