(1R,2R,3R,4S,5R)-4-(Benzylamino)-5-(methylthio)cyclopentane-1,2,3-triol
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Identification
- Generic Name
- (1R,2R,3R,4S,5R)-4-(Benzylamino)-5-(methylthio)cyclopentane-1,2,3-triol
- DrugBank Accession Number
- DB06984
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 269.36
Monoisotopic: 269.108564169 - Chemical Formula
- C13H19NO3S
- Synonyms
- Benzylation of mannostatin A, 1b
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-mannosidase 2 Not Available Humans - 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
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- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylmethylamines
- Alternative Parents
- Benzylamines / Aminocyclitols / Aralkylamines / Cyclopentanols / 1,2-aminoalcohols / Sulfenyl compounds / Polyols / Dialkylthioethers / Dialkylamines / Organopnictogen compounds show 1 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Amine / Aminocyclitol / Aminocyclitol or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Cyclic alcohol / Cyclitol or derivatives show 16 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CHTYSDQNKZIWBZ-ZOLYEBIHSA-N
- InChI
- InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1
- IUPAC Name
- (1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol
- SMILES
- [H]N(CC1=CC=CC=C1)[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@]1([H])SC
References
- General References
- Not Available
- External Links
- PDB Entries
- 2f7p
Clinical Trials
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 5.64 mg/mL ALOGPS logP -0.01 ALOGPS logP 0.24 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 12.88 Chemaxon pKa (Strongest Basic) 7.96 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 72.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 71.72 m3·mol-1 Chemaxon Polarizability 28.63 Å3 Chemaxon Number of Rings 2 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 + 0.8913 Blood Brain Barrier - 0.8595 Caco-2 permeable - 0.6804 P-glycoprotein substrate Non-substrate 0.7236 P-glycoprotein inhibitor I Non-inhibitor 0.9177 P-glycoprotein inhibitor II Non-inhibitor 0.7881 Renal organic cation transporter Non-inhibitor 0.8561 CYP450 2C9 substrate Non-substrate 0.6439 CYP450 2D6 substrate Non-substrate 0.7939 CYP450 3A4 substrate Non-substrate 0.6779 CYP450 1A2 substrate Non-inhibitor 0.5817 CYP450 2C9 inhibitor Non-inhibitor 0.7923 CYP450 2D6 inhibitor Non-inhibitor 0.8874 CYP450 2C19 inhibitor Non-inhibitor 0.7147 CYP450 3A4 inhibitor Non-inhibitor 0.9307 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6467 Ames test Non AMES toxic 0.6271 Carcinogenicity Non-carcinogens 0.9172 Biodegradation Not ready biodegradable 0.9141 Rat acute toxicity 2.1580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9569 hERG inhibition (predictor II) Non-inhibitor 0.8839
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pdj-4890000000-41d6983e9cbfd59682c7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1090000000-7847a7ed5ed008a61f7b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gba-3890000000-fa74476e2ce280a0ab3a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4890000000-358852143db76fb574f9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-3490000000-7c6adb8f13fa9d9b0aa0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-f58dd64456fc0e39f7db Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9520000000-6964cba2c8c5d9bc29c7 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]- 149.12935 predictedDeepCCS 1.0 (2019) [M+H]+ 151.52492 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.13402 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-mannosidase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway.
- Gene Name
- MAN2A1
- Uniprot ID
- Q16706
- Uniprot Name
- Alpha-mannosidase 2
- Molecular Weight
- 131139.485 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]
Drug created at September 15, 2010 21:18 / Updated at June 16, 2021 12:31