LAFUTIDINE

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Synonyms
Status
Molecule Category Free-form
ATC A02BA08
UNII 49S4O7ADLC
EPA CompTox DTXSID0046434

Structure

InChI Key KMZQAVXSMUKBPD-DJWKRKHSSA-N
Smiles O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChI
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29N3O4S
Molecular Weight 431.56
AlogP 2.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 84.67
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Histamine H2 receptor antagonist ANTAGONIST PubMed PubMed

Target Conservation

Protein: Histamine H2 receptor
Description: Histamine H2 receptor
Organism : Homo sapiens
P25021 ENSG00000113749

Cross References

Resources Reference
ChEBI 31759
ChEMBL CHEMBL1742461
DrugBank DB12770
DrugCentral 1537
FDA SRS 49S4O7ADLC
Human Metabolome Database HMDB0240216
PharmGKB PA166110255
SureChEMBL SCHEMBL362540
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