Details of the Drug

General Information of Drug (ID: DMQH481)

Drug Name

alkylbenzene sulfonate

Synonyms

4-dodecan-6-ylbenzenesulfonic Acid; Alkylbenzene sulfonate; AC1Q6WLV; AC1L28EL; 6-(p-sulfophenyl) dodecane; SCHEMBL6128184; GTPL2362; DTXSID30860093; 4-(dodecan-6-yl)benzenesulfonic acid; 4-(1-Hexylhexyl)benzenesulfonic acid; 4-(Dodecan-6-yl)benzene-1-sulfonic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

326.5

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H30O3S
IUPAC Name: 4-dodecan-6-ylbenzenesulfonic acid
Canonical SMILES: CCCCCCC(CCCCC)C1=CC=C(C=C1)S(=O)(=O)O
InChI: InChI=1S/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
InChIKey: GHNRTXCRBJQVGN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16652
CAS Number: 23003-92-1
TTD ID: D09BKM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine receptor (GlyR)	TTZ8EM9	GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN	Not Available	[2]

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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: 2362).
2	Selective actions of a detergent on ligand-gated ion channels expressed in Xenopus oocytes. J Pharmacol Exp Ther. 1998 Jan;284(1):32-6.