NAV

LFF-571

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
LFF-571
DrugBank Accession Number
DB13013
Background

LFF571 has been used in trials studying the treatment of Moderate Clostridium Difficile Infection.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1366.6
Monoisotopic: 1365.299256185
Chemical Formula
C60H63N13O13S6
Synonyms
Not Available
External IDs
  • J3.333.591A
  • LFF571
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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
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
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
Beta amino acids and derivatives / Alpha amino acids and derivatives / Thiazolecarboxylic acids and derivatives / 2-heteroaryl carboxamides / 2,4-disubstituted thiazoles / Pyridines and derivatives / Benzene and substituted derivatives / Dicarboxylic acids and derivatives / Imidolactams / Heteroaromatic compounds
show 13 more
Substituents
2,4-disubstituted 1,3-thiazole / 2-heteroaryl carboxamide / Alcohol / Alpha-amino acid or derivatives / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Beta amino acid or derivatives
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
W7AUL2R95Z
CAS number
1160959-55-6
InChI Key
GNLYKLDXQZHYTR-LMOGNUDZSA-N
InChI
InChI=1S/C60H63N13O13S6/c1-28(2)44-58-72-47(39(92-58)23-85-5)51(80)62-22-42(75)69-48(49(78)30-11-7-6-8-12-30)57-67-38(26-89-57)55-65-36(24-88-55)46-33(53-66-37(25-87-53)50(79)64-35(21-41(74)61-4)56-71-45(29(3)91-56)52(81)70-44)18-19-34(63-46)54-68-40(27-90-54)73(20-10-9-13-43(76)77)60(84)86-32-16-14-31(15-17-32)59(82)83/h6-8,11-12,18-19,24-28,31-32,35,44,48-49,78H,9-10,13-17,20-23H2,1-5H3,(H,61,74)(H,62,80)(H,64,79)(H,69,75)(H,70,81)(H,76,77)(H,82,83)/t31-,32-,35-,44-,48-,49-/m0/s1
IUPAC Name
(1r,4r)-4-{[(4-carboxybutyl)({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})carbamoyl]oxy}cyclohexane-1-carboxylic acid
SMILES
CNC(=O)C[C@@H]1NC(=O)C2=CSC(=N2)C2=CC=C(N=C2C2=CSC(=N2)C2=CSC(=N2)[C@@H](NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)[C@@H](O)C1=CC=CC=C1)C1=NC(=CS1)N(CCCCC(O)=O)C(=O)O[C@H]1CC[C@@H](CC1)C(O)=O

References

General References
Not Available
PubChem Compound
42638236
PubChem Substance
347829149
ChemSpider
28518090
ChEMBL
CHEMBL2063705

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentModerate Clostridium Difficile Infection1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0057 mg/mLALOGPS
logP4.51ALOGPS
logP7.21Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.54Chemaxon
pKa (Strongest Basic)0.3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count20Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area369.33 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity368.25 m3·mol-1Chemaxon
Polarizability140.59 Å3Chemaxon
Number of Rings10Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-06ea-0129000000-e494ac36601fe1947250
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0nna-1329000000-c0a01ebaf27c99d7b487
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4259000000-7374076998846e86ba8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06sm-3975000000-783c2407249421964c62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2927000000-ff97fefa9ef240ee5484
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pxr-9567000000-7bce057ed6580ddd395d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-351.91953
predicted
DeepCCS 1.0 (2019)
[M+H]+353.64328
predicted
DeepCCS 1.0 (2019)
[M+Na]+359.97223
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:04 / Updated at June 12, 2020 16:53