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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
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)

MIA Detail

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.