Details of the Drug

General Information of Drug (ID: DMKMH5L)

Drug Name
4-(4-phenoxybutoxy)-7H-furo[3,2-g]chromen-7-one
Synonyms
5-(4-Phenoxybutoxy)psoralen; 870653-45-5; UNII-A62C114Q0Q; CHEMBL444449; A62C114Q0Q; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-(4-phenoxybutoxy)-; 4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-one; 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(4-phenoxybutoxy)-; C21H18O5; 4-(4-Phenoxybutoxy)-7H-furo[3,2-g]chromen-7-one; 7h-furo[3; 4-(4-phenoxybutoxy)-; 2-g][1]benzopyran-7-one; 5-(4-phenoxybutoxy) psoralen; GTPL2554; SCHEMBL2585454; CTK8F0318; DTXSID80461776; 5-(4-phenoxybutoxy)psoralen
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H18O5
IUPAC Name
4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-one
Canonical SMILES
C1=CC=C(C=C1)OCCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4
InChI
InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
InChIKey
KINMYBBFQRSVLL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11302540
ChEBI ID
CHEMBL444449
CAS Number
870653-45-5
TTD ID
D0R9CF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calcium-activated potassium channel (KCN) TTMNI76 NOUNIPROTAC Inhibitor [2]
Voltage-gated potassium channel Kv1.3 (KCNA3) TTY3UE6 KCNA3_HUMAN Inhibitor [3]
Voltage-gated potassium channel Kv1.5 (KCNA5) TTW0CMT KCNA5_HUMAN Inhibitor [4]
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: 2554).
2 Inhibitors of potassium channels KV1.3 and IK-1 as immunosuppressants. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2299-304.
3 Design of PAP-1, a selective small molecule Kv1.3 blocker, for the suppression of effector memory T cells in autoimmune diseases. Mol Pharmacol. 2005 Nov;68(5):1254-70.
4 Substituted N-{3-[(1,1-dioxido-1,2-benzothiazol-3-yl)(phenyl)amino]propyl}benzamide analogs as potent Kv1.3 ion channel blockers. Part 2. Bioorg Med Chem Lett. 2010 Dec 1;20(23):6989-92.