Details of the Drug

General Information of Drug (ID: DMDBWT6)

Drug Name
Abbott 14c
Synonyms 2,4-diaminopyrimidine-based antagonist, 14c
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) 420.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H28N6O2
IUPAC Name
1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
Canonical SMILES
CC(C)(C)NC(=O)NC1=CC=C(C=C1)C2=C(N=C(N=C2N)N)COCC3=CC=CC=C3
InChI
InChI=1S/C23H28N6O2/c1-23(2,3)29-22(30)26-17-11-9-16(10-12-17)19-18(27-21(25)28-20(19)24)14-31-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H2,26,29,30)(H4,24,25,27,28)
InChIKey
MLBYOWASRACYDH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11441554
TTD ID
D0ZG7W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Growth hormone secretagogue receptor 1 (GHSR) TTWDC17 GHSR_HUMAN Antagonist [2]
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
Growth hormone secretagogue receptor 1 (GHSR) DTT GHSR 4.56E-01 -0.14 -0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5871).
2 Discovery and pharmacological evaluation of growth hormone secretagogue receptor antagonists. J Med Chem. 2006 Jul 27;49(15):4459-69.