Details of the Drug

General Information of Drug (ID: DMH9A4S)

Drug Name
ADS-103253
Synonyms ADS-103253; CHEMBL216228; SCHEMBL6507329; BDBM50200788
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) 396.9
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H21ClN4O2
IUPAC Name
2-(4-chlorophenoxy)-N-(4-methyl-2-pyrrolidin-1-ylquinazolin-6-yl)acetamide
Canonical SMILES
CC1=C2C=C(C=CC2=NC(=N1)N3CCCC3)NC(=O)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H21ClN4O2/c1-14-18-12-16(24-20(27)13-28-17-7-4-15(22)5-8-17)6-9-19(18)25-21(23-14)26-10-2-3-11-26/h4-9,12H,2-3,10-11,13H2,1H3,(H,24,27)
InChIKey
MXDQNCXNQJMIEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11452268
ChEBI ID
CHEMBL216228
TTD ID
D0N6OL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Inhibitor [1]
Melanin-concentrating hormone receptor 1 (MCHR1) TTX4RTB MCHR1_HUMAN Inhibitor [1]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Quinazoline and benzimidazole MCH-1R antagonists. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1403-7.