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
CAS Number: 870653-45-5
TTD ID: D0R9CF

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)

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: 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.