CP-271485

Identification

Name
CP-271485
Accession Number
DB02118  (EXPT00996)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (6S)-4-Benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzothiazol-5-yl)-3-morpholinone
External IDs
CP 271485 / CP-271485
Categories
Not Available
UNII
Not Available
CAS number
35580-46-2
Weight
Average: 372.438
Monoisotopic: 372.114377828
Chemical Formula
C19H20N2O4S
InChI Key
CIUMOGWIMXNXSQ-GOSISDBHSA-N
InChI
InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1
IUPAC Name
5-[(2S)-4-benzyl-5-oxomorpholin-2-yl]-1-methyl-1,3-dihydro-2λ⁶,1-benzothiazole-2,2-dione
SMILES
[H][C@@]1(CN(CC2=CC=CC=C2)C(=O)CO1)C1=CC2=C(C=C1)N(C)S(=O)(=O)C2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMacrophage metalloelastaseNot AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
448940
PubChem Substance
46507727
ChemSpider
395591
PDBe Ligand
CP8
PDB Entries
1utt

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 Solubility0.0892 mg/mLALOGPS
logP1.58ALOGPS
logP1.08ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.86ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.92 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.9 m3·mol-1ChemAxon
Polarizability38.41 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9004
Caco-2 permeable-0.6076
P-glycoprotein substrateSubstrate0.7104
P-glycoprotein inhibitor IInhibitor0.6401
P-glycoprotein inhibitor IINon-inhibitor0.712
Renal organic cation transporterNon-inhibitor0.7254
CYP450 2C9 substrateNon-substrate0.6359
CYP450 2D6 substrateNon-substrate0.7587
CYP450 3A4 substrateSubstrate0.6858
CYP450 1A2 substrateNon-inhibitor0.7061
CYP450 2C9 inhibitorInhibitor0.5444
CYP450 2D6 inhibitorNon-inhibitor0.856
CYP450 2C19 inhibitorInhibitor0.6049
CYP450 3A4 inhibitorNon-inhibitor0.7408
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5486
Ames testNon AMES toxic0.5674
CarcinogenicityNon-carcinogens0.7105
BiodegradationNot ready biodegradable0.949
Rat acute toxicity2.5831 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9651
hERG inhibition (predictor II)Inhibitor0.5569
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 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 benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazoles
Sub Class
Not Available
Direct Parent
Benzothiazoles
Alternative Parents
Organosulfonamides / Organic sulfonamides / Morpholines / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Lactams / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
1,2-benzothiazole / Monocyclic benzene moiety / Morpholine / Oxazinane / Benzenoid / Organosulfonic acid amide / Organic sulfonic acid amide / Organic sulfonic acid or derivatives / Tertiary carboxylic acid amide / Organosulfonic acid or derivatives
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
Gene Name
MMP12
Uniprot ID
P39900
Uniprot Name
Macrophage metalloelastase
Molecular Weight
54001.175 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on March 01, 2020 18:51

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