Methicillin Acyl-Serine
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Identification
- Generic Name
- Methicillin Acyl-Serine
- DrugBank Accession Number
- DB02443
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 483.492
Monoisotopic: 483.131150103 - Chemical Formula
- C20H25N3O9S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactam-inducible penicillin-binding protein Not Available Staphylococcus aureus - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GFYFFUGNPVBDAK-ZHBCMPEGSA-L
- InChI
- InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16+/m0/s1
- IUPAC Name
- (2S)-2-amino-3-{[(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[(2,6-dimethoxyphenyl)(oxido)methylidene]amino}acetyl]oxy}propanoate
- SMILES
- [H][C@](N)(COC(=O)[C@@]([H])(N=C([O-])C1=C(OC)C=CC=C1OC)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1)C([O-])=O
References
- General References
- Not Available
- External Links
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 0.103 mg/mL ALOGPS logP -0.74 ALOGPS logP -3.9 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 1.02 Chemaxon pKa (Strongest Basic) 8.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 195.66 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 136.94 m3·mol-1 Chemaxon Polarizability 46.28 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9665 Blood Brain Barrier - 0.9495 Caco-2 permeable - 0.6465 P-glycoprotein substrate Substrate 0.6831 P-glycoprotein inhibitor I Non-inhibitor 0.9658 P-glycoprotein inhibitor II Non-inhibitor 0.996 Renal organic cation transporter Non-inhibitor 0.9288 CYP450 2C9 substrate Non-substrate 0.8524 CYP450 2D6 substrate Non-substrate 0.8143 CYP450 3A4 substrate Substrate 0.5118 CYP450 1A2 substrate Non-inhibitor 0.6442 CYP450 2C9 inhibitor Non-inhibitor 0.7494 CYP450 2D6 inhibitor Non-inhibitor 0.8876 CYP450 2C19 inhibitor Non-inhibitor 0.7311 CYP450 3A4 inhibitor Non-inhibitor 0.5841 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7495 Ames test Non AMES toxic 0.755 Carcinogenicity Non-carcinogens 0.8709 Biodegradation Not ready biodegradable 0.874 Rat acute toxicity 2.3553 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9989 hERG inhibition (predictor II) Non-inhibitor 0.9068
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 209.26378 predictedDeepCCS 1.0 (2019) [M+H]+ 211.15918 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.87407 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Penicillin binding
- Specific Function
- Not Available
- Gene Name
- pbp
- Uniprot ID
- P07944
- Uniprot Name
- Beta-lactam-inducible penicillin-binding protein
- Molecular Weight
- 76462.775 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16