N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

Identification

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Name
N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
Accession Number
DB06930
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 318.3724
Monoisotopic: 318.148061218
Chemical Formula
C19H18N4O
InChI Key
WVLDNAVUCUAGDP-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
IUPAC Name
N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
SMILES
NC(=N)NC(=O)CN1C(=CC=C1C1=CC=CC=C1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11290116
PubChem Substance
99443401
ChemSpider
9465102
BindingDB
16751
ChEMBL
CHEMBL217068
HET
251
PDB Entries
2qu2

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 Solubility0.0228 mg/mLALOGPS
logP2.73ALOGPS
logP2.81ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.3ChemAxon
pKa (Strongest Basic)6.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.9 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.48 m3·mol-1ChemAxon
Polarizability34.36 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9933
Blood Brain Barrier+0.8717
Caco-2 permeable-0.5553
P-glycoprotein substrateSubstrate0.5552
P-glycoprotein inhibitor INon-inhibitor0.8379
P-glycoprotein inhibitor IINon-inhibitor0.6389
Renal organic cation transporterInhibitor0.6067
CYP450 2C9 substrateNon-substrate0.7338
CYP450 2D6 substrateNon-substrate0.7444
CYP450 3A4 substrateNon-substrate0.5622
CYP450 1A2 substrateNon-inhibitor0.5584
CYP450 2C9 inhibitorNon-inhibitor0.7168
CYP450 2D6 inhibitorNon-inhibitor0.7432
CYP450 2C19 inhibitorNon-inhibitor0.545
CYP450 3A4 inhibitorNon-inhibitor0.6984
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5729
Ames testNon AMES toxic0.6449
CarcinogenicityNon-carcinogens0.8521
BiodegradationNot ready biodegradable0.9939
Rat acute toxicity2.5645 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9788
hERG inhibition (predictor II)Non-inhibitor0.5715
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-MSNot Available
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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrroles
Sub Class
Substituted pyrroles
Direct Parent
Phenylpyrroles
Alternative Parents
Acylguanidines / Benzene and substituted derivatives / Heteroaromatic compounds / N-acylimines / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organic oxides
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Substituents
2-phenylpyrrole / Acylguanidine / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound / Guanidine / N-acylimine / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboximidamide
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidase activity
Specific Function
Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
Gene Name
BACE1
Uniprot ID
P56817
Uniprot Name
Beta-secretase 1
Molecular Weight
55710.28 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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on June 04, 2019 06:31