Details of the Drug

General Information of Drug (ID: DMYVD2E)

Drug Name
4-(2-Benzylamino-ethoxy)-1,3-dihydro-indol-2-one
Synonyms CHEMBL59752; 4-(2-Benzylamino-ethoxy)-1,3-dihydro-indol-2-one; SCHEMBL7478147; CVWQKEFTSSJDLS-UHFFFAOYSA-N; ZINC1903144; BDBM50077578; 4-[2-(Benzylamino)ethoxy]indoline-2-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 282.34
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H18N2O2
IUPAC Name
4-[2-(benzylamino)ethoxy]-1,3-dihydroindol-2-one
Canonical SMILES
C1C2=C(C=CC=C2OCCNCC3=CC=CC=C3)NC1=O
InChI
InChI=1S/C17H18N2O2/c20-17-11-14-15(19-17)7-4-8-16(14)21-10-9-18-12-13-5-2-1-3-6-13/h1-8,18H,9-12H2,(H,19,20)
InChIKey
CVWQKEFTSSJDLS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9903877
ChEBI ID
CHEMBL59752
TTD ID
D0IU8V
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [1]
Dopamine D4 receptor (D4R) TTE0A2F DRD4_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
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References

1 New generation dopaminergic agents. 7. Heterocyclic bioisosteres that exploit the 3-OH-phenoxyethylamine D2 template. Bioorg Med Chem Lett. 1999 Sep 6;9(17):2593-8.