Details of the Drug

General Information of Drug (ID: DMTQEDA)

Drug Name
UCPH-101
Synonyms
UCPH-101; UCPH 101; 1118460-77-7; UCPH101; 2-amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile; 2-AMINO-5,6,7,8-TETRAHYDRO-4-(4-METHOXYPHENYL)-7-(NAPHTHALEN-1-YL)-5-OXO-4H-CHROMENE-3-CARBONITRILE; YBMGNDPBARCLFT-UHFFFAOYSA-N; SCHEMBL562822; GTPL4609; CTK8E8875; DTXSID80649375; MolPort-023-276-814; BCP29137; EX-A2602; AKOS024457635; CS-7960; HY-10914; RT-017609; J-002643; 2-Amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
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) 422.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H22N2O3
IUPAC Name
2-amino-4-(4-methoxyphenyl)-7-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
Canonical SMILES
COC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)CC(C3)C4=CC=CC5=CC=CC=C54)N)C#N
InChI
InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3
InChIKey
YBMGNDPBARCLFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25223366
ChEBI ID
CHEMBL474133
CAS Number
1118460-77-7
TTD ID
D0I3EE
VARIDT ID
DR01067

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Excitatory amino acid transporter 1 (SLC1A3) TT8WRDA EAA1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 4609).
2 Discovery of the first selective inhibitor of excitatory amino acid transporter subtype 1. J Med Chem. 2009 Feb 26;52(4):912-5.