1,3-DI(N-Propyloxy-A-mannopyranosyl)-carbomyl 5-methyazido-benzene
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Identification
- Generic Name
- 1,3-DI(N-Propyloxy-A-mannopyranosyl)-carbomyl 5-methyazido-benzene
- DrugBank Accession Number
- DB03634
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 659.6395
Monoisotopic: 659.265001045 - Chemical Formula
- C27H41N5O14
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- O-glycosyl compounds
- Alternative Parents
- Hexoses / Benzamides / Benzoyl derivatives / Oxanes / Secondary alcohols / Secondary carboxylic acid amides / Azo imides / Azo compounds / Acetals / Oxacyclic compounds show 7 more
- Substituents
- Acetal / Alcohol / Aromatic heteromonocyclic compound / Azo compound / Azo imide / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carboxamide group show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GKRIMQPDERYOML-LHMXEDMUSA-N
- InChI
- InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1
- IUPAC Name
- 5-(azidomethyl)-N1,N3-bis(3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide
- SMILES
- [H]N(CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=CC(=CC(CN=[N+]=[N-])=C1)C(=O)N([H])CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288155
- PubChem Substance
- 46506490
- ChemSpider
- 4450379
- ZINC
- ZINC000058649998
- PDBe Ligand
- EJT
- PDB Entries
- 1qgl
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 8.15 mg/mL ALOGPS logP -1.3 ALOGPS logP -4.6 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 11.91 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 286.39 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 154.26 m3·mol-1 Chemaxon Polarizability 66.78 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9905 Blood Brain Barrier - 0.7992 Caco-2 permeable - 0.6934 P-glycoprotein substrate Substrate 0.6643 P-glycoprotein inhibitor I Non-inhibitor 0.6887 P-glycoprotein inhibitor II Non-inhibitor 0.8526 Renal organic cation transporter Non-inhibitor 0.8063 CYP450 2C9 substrate Non-substrate 0.7889 CYP450 2D6 substrate Non-substrate 0.8285 CYP450 3A4 substrate Non-substrate 0.5466 CYP450 1A2 substrate Non-inhibitor 0.8513 CYP450 2C9 inhibitor Non-inhibitor 0.8373 CYP450 2D6 inhibitor Non-inhibitor 0.8786 CYP450 2C19 inhibitor Non-inhibitor 0.8039 CYP450 3A4 inhibitor Non-inhibitor 0.9559 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9467 Ames test AMES toxic 0.5531 Carcinogenicity Non-carcinogens 0.9097 Biodegradation Ready biodegradable 0.9149 Rat acute toxicity 2.3437 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9041 hERG inhibition (predictor II) Non-inhibitor 0.5491
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.1057 predictedDeepCCS 1.0 (2019) [M+H]+ 218.82942 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.1553 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52