Details of the Drug

General Information of Drug (ID: DMKF762)

Drug Name

Heptyl 1-Thiohexopyranoside

Synonyms

85618-20-8; Heptyl b-D-thioglucopyranoside; Heptyl 1-thiohexopyranoside; Heptyl beta-D-thioglucopyranoside; Heptyl-beta-D-1-thioglucopyranoside; N-HEPTYL-BETA-D-THIOGLUCOPYRANOSIDE; Heptyl 1-thioglucoside; HTG; N-Heptylthioglucoside; Heptyl thioglucoside; AC1LCVPH; SCHEMBL137948; Heptyl -D-thioglucopyranoside; C13H26O5S; ZINC16052385; n-Heptyl-I(2)-D-thioglucopyranoside; Heptyl-1-thio-beta-D-glucopyranoside; heptyl 1-thio-beta-D-glucopyranoside; GC8635; MFCD00043236; AKOS016846196; beta-D-Glucopyranoside,heptyl 1-thio-

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)

294.41

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C13H26O5S
IUPAC Name: (2S,3R,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES: CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKey: HPEGNLMTTNTJSP-LBELIVKGSA-N

Cross-matching ID

PubChem CID: 656917
CAS Number: 85618-20-8
DrugBank ID: DB04450
TTD ID: D0NW6E

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rhodopsin (RHO)	TTH0KSX	OPSD_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.