Details of the Drug

General Information of Drug (ID: DM9KPHZ)

Drug Name

diBA-(5)-C4

Synonyms

bis-(1,3-dibutylbarbituric acid)pentamethine oxanol; oxalon dye

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): 2

Molecular Weight (mw)

542.7

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C29H42N4O6
IUPAC Name: 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
Canonical SMILES: CCCCN1C(=C(C(=O)N(C1=O)CCCC)C=CC=CC=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC)O
InChI: InChI=1S/C29H42N4O6/c1-5-9-18-30-24(34)22(25(35)31(28(30)38)19-10-6-2)16-14-13-15-17-23-26(36)32(20-11-7-3)29(39)33(27(23)37)21-12-8-4/h13-17,34H,5-12,18-21H2,1-4H3
InChIKey: CQAPPGVBCMJDML-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Volume regulated chloride channel (VRAC)	TT0FC1V	NOUNIPROTAC	Blocker (channel blocker)	[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: 4176).
2	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. (Target id: 710).