Deoxyguanidinoproclavaminic acid

Identification

Name
Deoxyguanidinoproclavaminic acid
Accession Number
DB02475  (EXPT02527)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Deoxyamidinoproclavaminate
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 228.2483
Monoisotopic: 228.122240398
Chemical Formula
C9H16N4O3
InChI Key
UYADDEKIZFRINK-LURJTMIESA-N
InChI
InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1
IUPAC Name
(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid
SMILES
[H][[email protected]@](CCCNC(N)=N)(N1CCC1=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UClavaminate synthase 1Not AvailableStreptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C06656
PubChem Compound
441123
PubChem Substance
46508834
ChemSpider
389919
ChEBI
15426
HET
PCX
PDB Entries
1gvg / 1mc1

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.38 mg/mLALOGPS
logP-1.4ALOGPS
logP-3.2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)12.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area119.51 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.4 m3·mol-1ChemAxon
Polarizability23.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6749
Blood Brain Barrier-0.6545
Caco-2 permeable-0.7418
P-glycoprotein substrateSubstrate0.6105
P-glycoprotein inhibitor INon-inhibitor0.8827
P-glycoprotein inhibitor IINon-inhibitor0.8175
Renal organic cation transporterNon-inhibitor0.7158
CYP450 2C9 substrateNon-substrate0.8358
CYP450 2D6 substrateNon-substrate0.7762
CYP450 3A4 substrateNon-substrate0.6991
CYP450 1A2 substrateNon-inhibitor0.8513
CYP450 2C9 inhibitorNon-inhibitor0.9158
CYP450 2D6 inhibitorNon-inhibitor0.9362
CYP450 2C19 inhibitorNon-inhibitor0.8667
CYP450 3A4 inhibitorNon-inhibitor0.9489
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9967
Ames testNon AMES toxic0.6678
CarcinogenicityNon-carcinogens0.9367
BiodegradationReady biodegradable0.6168
Rat acute toxicity2.1298 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9581
hERG inhibition (predictor II)Non-inhibitor0.8845
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Lactams
Sub Class
Beta lactams
Direct Parent
Monobactams
Alternative Parents
Alpha amino acids and derivatives / Heterocyclic fatty acids / Tertiary carboxylic acid amides / Guanidines / Azetidines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Azacyclic compounds
show 4 more
Substituents
Monobactam / Alpha-amino acid or derivatives / Heterocyclic fatty acid / Fatty acyl / Fatty acid / Tertiary carboxylic acid amide / Azetidine / Carboxamide group / Guanidine / Carboxylic acid derivative
show 15 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
monocarboxylic acid, guanidines, L-arginine derivative, beta-lactam (CHEBI:15426)

Targets

Kind
Protein
Organism
Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Not Available
Gene Name
cs1
Uniprot ID
Q05581
Uniprot Name
Clavaminate synthase 1
Molecular Weight
35369.325 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:58