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CP-271485

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Identification

Generic Name
CP-271485
DrugBank Accession Number
DB02118
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 372.438
Monoisotopic: 372.114377828
Chemical Formula
C19H20N2O4S
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AMacrophage metalloelastase
inhibitor
Humans
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Hydrocarbon derivative
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
35580-46-2
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-2lambda6,1-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

References

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

Clinical Trials

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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)11.55Chemaxon
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/MSsplash10-00di-0009000000-8cba37d57a5ba946dd63
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2419000000-a5dd9de2e7f472c5dbf6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0039000000-5364cc4646a21a0ad3a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9586000000-1cb114247f430e6d56fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3292000000-8b0d43d0255bb15b9fc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w2c-4951000000-d3312e917ba1a09ff8bf
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.17502
predicted
DeepCCS 1.0 (2019)
[M+H]+180.533
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.98857
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Macrophage metalloelastase
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General 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 hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3
Specific Function
Calcium ion binding
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. [Article]
  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. [Article]
  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. [Article]
  4. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22