NAV

GE-2270A

Identification

Generic Name
GE-2270A
DrugBank Accession Number
DB02975
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1290.51
Monoisotopic: 1289.258060075
Chemical Formula
C56H55N15O10S6
Synonyms
Not Available
External IDs
  • GE 2270 A
  • GE-2270 A
  • GE-2270A
  • GE2270A
  • MDL-62879
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UElongation factor TuNot AvailableShigella flexneri
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.
DrugInteraction
Integrate drug-drug
interactions in your software
AcenocoumarolThe risk or severity of bleeding can be increased when GE-2270A is combined with Acenocoumarol.
AmbroxolThe risk or severity of methemoglobinemia can be increased when GE-2270A is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when GE-2270A is combined with Articaine.
BCG vaccineThe therapeutic efficacy of BCG vaccine can be decreased when used in combination with GE-2270A.
BenzocaineThe risk or severity of methemoglobinemia can be increased when GE-2270A is combined with Benzocaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Macrolactams
Sub Class
Not Available
Direct Parent
Macrolactams
Alternative Parents
Proline and derivatives / Alpha amino acid amides / Beta amino acids and derivatives / Thiazolecarboxylic acids and derivatives / N-acylpyrrolidines / Pyrrolidinecarboxamides / 2-heteroaryl carboxamides / 2,4-disubstituted thiazoles / Benzene and substituted derivatives / Pyridines and derivatives
show 16 more
Substituents
2,4-disubstituted 1,3-thiazole / 2-heteroaryl carboxamide / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JB4J58L2K1
CAS number
134861-34-0
InChI Key
JMDULECOHIXMNX-MZHFYNGJSA-N
InChI
InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43-,44-/m0/s1
IUPAC Name
(2S)-1-[(4S)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILES
[H][C@]1(NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@@H](NC(=O)C2=C(C)SC(=N2)[C@H](CC(=O)NC)NC(=O)C2=CSC(=N2)C2=CC=C(N=C2C2=CSC(=N2)C2=CSC1=N2)C1=NC(=CS1)C1=N[C@@H](CO1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](O)C1=CC=CC=C1

References

General References
Not Available
KEGG Compound
C12068
PubChem Compound
16186054
PubChem Substance
46508431
ChemSpider
17314948
ChEBI
29584
ChEMBL
CHEMBL1766417
PDBe Ligand
GEA

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
logP4.27Chemaxon
pKa (Strongest Acidic)11.45Chemaxon
pKa (Strongest Basic)0.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count17Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area350.18 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity350.49 m3·mol-1Chemaxon
Polarizability132.37 Å3Chemaxon
Number of Rings11Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6079
Blood Brain Barrier-0.9933
Caco-2 permeable-0.7018
P-glycoprotein substrateSubstrate0.9014
P-glycoprotein inhibitor IInhibitor0.5257
P-glycoprotein inhibitor IINon-inhibitor0.7343
Renal organic cation transporterNon-inhibitor0.7644
CYP450 2C9 substrateNon-substrate0.7775
CYP450 2D6 substrateNon-substrate0.7616
CYP450 3A4 substrateSubstrate0.6618
CYP450 1A2 substrateNon-inhibitor0.8099
CYP450 2C9 inhibitorNon-inhibitor0.7918
CYP450 2D6 inhibitorNon-inhibitor0.8555
CYP450 2C19 inhibitorNon-inhibitor0.8015
CYP450 3A4 inhibitorNon-inhibitor0.8462
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9682
Ames testNon AMES toxic0.6085
CarcinogenicityNon-carcinogens0.8201
BiodegradationNot ready biodegradable0.978
Rat acute toxicity2.6628 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9916
hERG inhibition (predictor II)Inhibitor0.7718
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0090000000-457f9ac8c38ac0875240
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056u-2290000000-b7eaccb70330c56b4e91
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-1790000000-dd6a95e6bc521744b7b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-3590000000-8ef9b8b7c6b81ba12e49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gw0-1920000000-a236fe2055fbb5bb1520
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0frf-9880000000-3a525be57efc48ca6db1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-355.70273
predicted
DeepCCS 1.0 (2019)
[M+H]+357.42648
predicted
DeepCCS 1.0 (2019)
[M+Na]+363.75543
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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Details1. Elongation factor Tu
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Translation elongation factor activity
Specific Function
This protein promotes the GTP-dependent binding of aminoacyl-tRNA to the A-site of ribosomes during protein biosynthesis.
Gene Name
tufA
Uniprot ID
Q83JC4
Uniprot Name
Elongation factor Tu
Molecular Weight
43283.275 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

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