SKF-91488
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Identification
- Generic Name
- SKF-91488
- DrugBank Accession Number
- DB07106
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 175.295
Monoisotopic: 175.114318249 - Chemical Formula
- C7H17N3S
- Synonyms
- Homodimaprit
- External IDs
- SK&F 91488
- SK&F-91488
- SKF 91488
- SKF-91488
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AHistamine N-methyltransferase inhibitorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Isothioureas
- Sub Class
- Not Available
- Direct Parent
- Isothioureas
- Alternative Parents
- Trialkylamines / Sulfenyl compounds / Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Amine / Carboximidamide / Hydrocarbon derivative / Imine / Isothiourea / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Sulfenyl compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1I4LVX494H
- CAS number
- 68643-23-2
- InChI Key
- UFYJLJINUGVUHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
- IUPAC Name
- [4-(carbamimidoylsulfanyl)butyl]dimethylamine
- SMILES
- CN(C)CCCCSC(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5227
- PubChem Substance
- 99443577
- ChemSpider
- 5037
- ChEMBL
- CHEMBL1230270
- ZINC
- ZINC000029747245
- PDBe Ligand
- 4DI
- Wikipedia
- SKF-91488
- PDB Entries
- 2aov
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.5 mg/mL ALOGPS logP 0.31 ALOGPS logP 0.91 Chemaxon logS -2.1 ALOGPS pKa (Strongest Basic) 10.65 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.11 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 62.56 m3·mol-1 Chemaxon Polarizability 20.78 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5608 Blood Brain Barrier + 0.8599 Caco-2 permeable - 0.5596 P-glycoprotein substrate Substrate 0.6906 P-glycoprotein inhibitor I Non-inhibitor 0.9447 P-glycoprotein inhibitor II Non-inhibitor 0.9071 Renal organic cation transporter Inhibitor 0.5663 CYP450 2C9 substrate Non-substrate 0.7889 CYP450 2D6 substrate Non-substrate 0.6543 CYP450 3A4 substrate Non-substrate 0.6626 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.9694 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9672 Ames test Non AMES toxic 0.7299 Carcinogenicity Non-carcinogens 0.9111 Biodegradation Not ready biodegradable 0.9323 Rat acute toxicity 2.5364 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9406 hERG inhibition (predictor II) Non-inhibitor 0.7745
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9100000000-657a2b93c4b9c47fb536 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-1900000000-1af9d33b1fc90bd4e64c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0089-0900000000-433670e5eaab91301dfa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zmi-9400000000-f69a0d60caf9ee447a9c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3900000000-977a2b1b4084423ae24d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fv-9000000000-810973f2394ade2f9757 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-d8b4ca41e7ae23ae3943 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.71889 predictedDeepCCS 1.0 (2019) [M+H]+ 144.24257 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.47456 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHistamine N-methyltransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Inactivates histamine by N-methylation. Plays an important role in degrading histamine and in regulating the airway response to histamine
- Specific Function
- histamine N-methyltransferase activity
- Gene Name
- HNMT
- Uniprot ID
- P50135
- Uniprot Name
- Histamine N-methyltransferase
- Molecular Weight
- 33294.765 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Tamaoki J, Chiyotani A, Tagaya E, Isono K, Konno K: Histamine N-methyltransferase Modulates Human Bronchial Smooth Muscle Contraction. Mediators Inflamm. 1994;3(2):125-9. doi: 10.1155/S0962935194000153. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:18 / Updated at August 26, 2024 19:22