Details of the Drug

General Information of Drug (ID: DMWMBIV)

Drug Name
CRA1000
Synonyms
CRA-1000; CRA1000; UNII-3899V9A17F; 3899V9A17F; CRA 1000; 226948-11-4; 2-Pyrimidinamine, N-ethyl-4-(4-(3-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-6-methyl-N-(4-(1-methylethyl)-2-(methylthio)phenyl)-; 2-(N-(2-methylthio-4-isopropylphenyl)-N-ethylamino)-4-(4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl)-6-methylpyrimidine; CHEMBL297986; SCHEMBL6171730; GTPL3498; PDSP2_001710; PDSP1_001727
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 476.7
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H33FN4S
IUPAC Name
N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
Canonical SMILES
CCN(C1=C(C=C(C=C1)C(C)C)SC)C2=NC(=CC(=N2)N3CCC(=CC3)C4=CC(=CC=C4)F)C
InChI
InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3
InChIKey
DDSMCPASYQDKFS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9849313
CAS Number
226948-11-4
TTD ID
D0M5DH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticotropin-releasing factor receptor 1 (CRHR1) TT7EFHR CRFR1_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 Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Corticotropin-releasing factor receptor 1 (CRHR1) DTT CRHR1 7.70E-01 -0.02 -0.1
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: 3498).
2 A review of drug options in age-related macular degeneration therapy and potential new agents. Expert Opin Pharmacother. 2006 Dec;7(17):2355-68.