LAFUTIDINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A02BA08
UNII: 49S4O7ADLC

Structure
InChI Key KMZQAVXSMUKBPD-DJWKRKHSSA-N
Smile 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

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Gastritis 1 D005756 ClinicalTrials
Stomach Ulcer 1 D013276 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 118288-08-7
ChEBI 31759
ChEMBL CHEMBL1742461
DrugBank DB12770
DrugCentral 1537
EPA CompTox DTXSID0046434
FDA SRS 49S4O7ADLC
Human Metabolome Database HMDB0240216
PharmGKB PA166110255
SureChEMBL SCHEMBL362540
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