Details of the Drug

General Information of Drug (ID: DMNE4TS)

Drug Name
SNAP-6201
Synonyms
SNAP-6201; CHEMBL356584; BDBM50082784; L014930; 1-(3-{[5-Carbamoyl-6-(3,4-difluoro-phenyl)-4-ethyl-2-oxo-3,6-dihydro-2H-pyrimidine-1-carbonyl]-amino}-propyl)-4-phenyl-piperidine-4-carboxylic acid methyl ester
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 583.6
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C30H35F2N5O5
IUPAC Name
methyl 1-[3-[[5-carbamoyl-4-(3,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
Canonical SMILES
CCC1=C(C(N(C(=O)N1)C(=O)NCCCN2CCC(CC2)(C3=CC=CC=C3)C(=O)OC)C4=CC(=C(C=C4)F)F)C(=O)N
InChI
InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
InChIKey
YCUQRVLXIFFFNB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10099811
TTD ID
D04XCQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor alpha-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.