Moxalactam (hydrolyzed)

Identification

Generic Name: Moxalactam (hydrolyzed)
DrugBank Accession Number: DB04740
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for Moxalactam (hydrolyzed) (DB04740)
Synonyms: Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates

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Contraindications & Blackbox Warnings

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
UMetallo-beta-lactamase L1	Not Available	Pseudomonas maltophilia

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

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: ZTOQXKUYWZBJLG-LIXBPZJASA-N
InChI: InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16+,18+/m0/s1
IUPAC Name: (2R)-2-{carboxy[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetamido]methoxymethyl}-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
SMILES: [H]N(C(=O)[C@@H](C(O)=O)C1=CC=C(O)C=C1)C(OC)(C(O)=O)[C@@]1([H])OCC(=C)C(=N1)C(O)=O

References

General References

Not Available

External Links

PubChem Compound: 5288864
PubChem Substance: 46507244
ChemSpider: 10160158
PDBe Ligand: MX1

PDB Entries

1k6r / 2aio / 6u13 / 6u2y / 6uac

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

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	0.362 mg/mL	ALOGPS
logP	1.18	ALOGPS
logP	1.55	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.46	Chemaxon
pKa (Strongest Basic)	-3.9	Chemaxon
Physiological Charge	-3	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	192.05 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	95.75 m³·mol^-1	Chemaxon
Polarizability	38.04 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.9863
Blood Brain Barrier	-	0.9784
Caco-2 permeable	-	0.6493
P-glycoprotein substrate	Substrate	0.7813
P-glycoprotein inhibitor I	Non-inhibitor	0.7001
P-glycoprotein inhibitor II	Non-inhibitor	0.9355
Renal organic cation transporter	Non-inhibitor	0.8649
CYP450 2C9 substrate	Non-substrate	0.8276
CYP450 2D6 substrate	Non-substrate	0.8549
CYP450 3A4 substrate	Substrate	0.5286
CYP450 1A2 substrate	Non-inhibitor	0.783
CYP450 2C9 inhibitor	Non-inhibitor	0.8355
CYP450 2D6 inhibitor	Non-inhibitor	0.9144
CYP450 2C19 inhibitor	Non-inhibitor	0.7751
CYP450 3A4 inhibitor	Non-inhibitor	0.825
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.8024
Ames test	Non AMES toxic	0.6139
Carcinogenicity	Non-carcinogens	0.9207
Biodegradation	Not ready biodegradable	0.9902
Rat acute toxicity	2.4144 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9957
hERG inhibition (predictor II)	Non-inhibitor	0.8562

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0301900000-e771c97850a38fe9b51f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fs-0846900000-f5d48f1069278ebc178b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vp-1920100000-cc8d89c5cc5016c93aad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-1921000000-d92a7d1ab9957cf9413e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2910000000-48ba346c62b3baa170a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0540-1902000000-63c109ff25f7933c135a
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties