Deoxyamidinoproclavaminic acid
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Identification
- Generic Name
- Deoxyamidinoproclavaminic acid
- DrugBank Accession Number
- DB02475
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 228.2483
Monoisotopic: 228.122240398 - Chemical Formula
- C9H16N4O3
- Synonyms
- Deoxyamidinoproclavaminate
- Deoxyguanidinoproclavaminate
- Deoxyguanidinoproclavaminic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UClavaminate synthase 1 Not Available Streptomyces 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
- 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 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
- Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Azacycle / Azetidine / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid / Carboxylic acid derivative / Fatty acid show 15 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- monocarboxylic acid, guanidines, L-arginine derivative, beta-lactam (CHEBI:15426)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
- NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O
References
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 1.38 mg/mL ALOGPS logP -1.4 ALOGPS logP -3.2 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.51 Chemaxon pKa (Strongest Basic) 12.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 119.51 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 66.4 m3·mol-1 Chemaxon Polarizability 23.31 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6749 Blood Brain Barrier - 0.6545 Caco-2 permeable - 0.7418 P-glycoprotein substrate Substrate 0.6105 P-glycoprotein inhibitor I Non-inhibitor 0.8827 P-glycoprotein inhibitor II Non-inhibitor 0.8175 Renal organic cation transporter Non-inhibitor 0.7158 CYP450 2C9 substrate Non-substrate 0.8358 CYP450 2D6 substrate Non-substrate 0.7762 CYP450 3A4 substrate Non-substrate 0.6991 CYP450 1A2 substrate Non-inhibitor 0.8513 CYP450 2C9 inhibitor Non-inhibitor 0.9158 CYP450 2D6 inhibitor Non-inhibitor 0.9362 CYP450 2C19 inhibitor Non-inhibitor 0.8667 CYP450 3A4 inhibitor Non-inhibitor 0.9489 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9967 Ames test Non AMES toxic 0.6678 Carcinogenicity Non-carcinogens 0.9367 Biodegradation Ready biodegradable 0.6168 Rat acute toxicity 2.1298 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9581 hERG inhibition (predictor II) Non-inhibitor 0.8845
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9200000000-13346793e2d7617afd0c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0290000000-1d0ed22d2bbe1db9fd8e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004r-1890000000-0fc21c41997a7f6455e1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-4950000000-73c54e05b7280c463229 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-024r-4930000000-365500c83a7457f44ca2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0229-9800000000-0a9f5541a64bb0ea336f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-7900000000-e88ee254710f6f37bfea Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 148.9066 predictedDeepCCS 1.0 (2019) [M+H]+ 151.30217 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.21469 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsClavaminate synthase 1
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17