NAV

1,3-DI(N-Propyloxy-A-mannopyranosyl)-carbomyl 5-methyazido-benzene

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
Similar Structures
Weight
Average: 659.6395
Monoisotopic: 659.265001045
Chemical Formula
C27H41N5O14
Synonyms
Not Available
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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
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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 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
PubChem Compound
5288155
PubChem Substance
46506490
ChemSpider
4450379
ZINC
ZINC000058649998
PDBe Ligand
EJT
PDB Entries
1qgl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility8.15 mg/mLALOGPS
logP-1.3ALOGPS
logP-4.6Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.91Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area286.39 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity154.26 m3·mol-1Chemaxon
Polarizability66.78 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9905
Blood Brain Barrier-0.7992
Caco-2 permeable-0.6934
P-glycoprotein substrateSubstrate0.6643
P-glycoprotein inhibitor INon-inhibitor0.6887
P-glycoprotein inhibitor IINon-inhibitor0.8526
Renal organic cation transporterNon-inhibitor0.8063
CYP450 2C9 substrateNon-substrate0.7889
CYP450 2D6 substrateNon-substrate0.8285
CYP450 3A4 substrateNon-substrate0.5466
CYP450 1A2 substrateNon-inhibitor0.8513
CYP450 2C9 inhibitorNon-inhibitor0.8373
CYP450 2D6 inhibitorNon-inhibitor0.8786
CYP450 2C19 inhibitorNon-inhibitor0.8039
CYP450 3A4 inhibitorNon-inhibitor0.9559
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9467
Ames testAMES toxic0.5531
CarcinogenicityNon-carcinogens0.9097
BiodegradationReady biodegradable0.9149
Rat acute toxicity2.3437 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9041
hERG inhibition (predictor II)Non-inhibitor0.5491
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.1057
predicted
DeepCCS 1.0 (2019)
[M+H]+218.82942
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.1553
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52