Details of the Drug

General Information of Drug (ID: DMJ0T3W)

Drug Name
N-cyclohexylquinazolin-4-amine
Synonyms
N-cyclohexylquinazolin-4-amine; CHEMBL513012; 81080-06-0; Oprea1_305199; CTK2I7170; DTXSID10530489; 4-Quinazolinamine, N-cyclohexyl-; MolPort-008-958-618; ZINC27534370; BDBM50278114; AKOS008969009; MCULE-5342672910; SR-01000467804; SR-01000467804-1
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) 227.3
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H17N3
IUPAC Name
N-cyclohexylquinazolin-4-amine
Canonical SMILES
C1CCC(CC1)NC2=NC=NC3=CC=CC=C32
InChI
InChI=1S/C14H17N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h4-5,8-11H,1-3,6-7H2,(H,15,16,17)
InChIKey
CIFOBGKTSPXVQX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13231190
CAS Number
81080-06-0
TTD ID
D0J7ZK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 1 (mGluR1) TTVBPDM GRM1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.31E-01 -0.05 -0.2
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.46E-02 0.11 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In vitro and in vivo SAR of pyrido[3,4-d]pyramid-4-ylamine based mGluR1 antagonists. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2190-4.