NAV

CAP-1

Identification

Generic Name
CAP-1
DrugBank Accession Number
DB08027
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 381.92
Monoisotopic: 381.127775424
Chemical Formula
C18H24ClN3O2S
Synonyms
Not Available
External IDs
  • CAP-1
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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
UGag-Pol polyproteinNot Available
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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Toluenes / Aralkylamines / Chlorobenzenes / Aryl chlorides / Furans / Heteroaromatic compounds / Ureas / Trialkylamines / Sulfenyl compounds / Oxacyclic compounds
show 6 more
Substituents
Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Carbonic acid derivative / Carbonyl group / Chlorobenzene / Dialkylthioether / Furan
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
X5U1W7S3VQ
CAS number
564475-13-4
InChI Key
WEYNBWVKOYCCQT-UHFFFAOYSA-N
InChI
InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
IUPAC Name
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
SMILES
CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1

References

General References
Not Available
PubChem Compound
5082818
PubChem Substance
99444498
ChemSpider
4259139
ChEMBL
CHEMBL497058
ZINC
ZINC000003991695
PDBe Ligand
JPR
Wikipedia
CAP-1_Planalto
PDB Entries
2jpr / 4nx4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentPancreatic Adenocarcinoma1

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 Solubility0.0223 mg/mLALOGPS
logP3.48ALOGPS
logP3.4Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.65Chemaxon
pKa (Strongest Basic)7.8Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.51 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity107.09 m3·mol-1Chemaxon
Polarizability42.25 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9933
Blood Brain Barrier+0.6709
Caco-2 permeable-0.5408
P-glycoprotein substrateSubstrate0.6463
P-glycoprotein inhibitor INon-inhibitor0.6519
P-glycoprotein inhibitor IINon-inhibitor0.5368
Renal organic cation transporterNon-inhibitor0.7353
CYP450 2C9 substrateNon-substrate0.645
CYP450 2D6 substrateNon-substrate0.7273
CYP450 3A4 substrateSubstrate0.6716
CYP450 1A2 substrateNon-inhibitor0.5693
CYP450 2C9 inhibitorNon-inhibitor0.5896
CYP450 2D6 inhibitorNon-inhibitor0.6424
CYP450 2C19 inhibitorInhibitor0.6513
CYP450 3A4 inhibitorInhibitor0.5289
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9276
Ames testNon AMES toxic0.6977
CarcinogenicityNon-carcinogens0.7999
BiodegradationNot ready biodegradable0.9961
Rat acute toxicity2.4879 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5948
hERG inhibition (predictor II)Inhibitor0.6
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000f-1900000000-f98cadb40ce8ec9cc29e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-2689000000-0df0f0d2d8ffca873910
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0159000000-e569272579832bf90107
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bu3-2933000000-9b2b6c2bab7cceb170d0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-5910000000-99fd2d8f4c73d35bd796
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2943000000-f46a06ab740b76c49174
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9201000000-76022f35dbc28779f933
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]-179.61574
predicted
DeepCCS 1.0 (2019)
[M+H]+181.97372
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.69759
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P12497
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
161787.87 Da
References
  1. 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]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52