NAV

N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE

Identification

Generic Name
N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE
DrugBank Accession Number
DB07226
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 389.791
Monoisotopic: 389.056718972
Chemical Formula
C21H12ClN3O3
Synonyms
Not Available
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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
UWee1-like protein kinaseNot 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

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 pyrrolocarbazoles. These are compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Pyrrolocarbazoles
Alternative Parents
Phthalimides / Indoles / N-arylamides / Chlorobenzenes / Aryl chlorides / Pyrroles / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds
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Substituents
Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JWZVNUNTFNELHL-UHFFFAOYSA-N
InChI
InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)
IUPAC Name
N-[4-(2-chlorophenyl)-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide
SMILES
ClC1=CC=CC=C1C1=CC2=C(C3=C(N2)C=CC(NC=O)=C3)C2=C1C(=O)NC2=O

References

General References
Not Available
PubChem Compound
24778473
PubChem Substance
99443697
ChemSpider
22376381
ZINC
ZINC000016052724
PDBe Ligand
770
PDB Entries
2z2w

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00665 mg/mLALOGPS
logP3.52ALOGPS
logP3.25Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.11Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area91.06 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity107.04 m3·mol-1Chemaxon
Polarizability39.27 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9876
Caco-2 permeable+0.5139
P-glycoprotein substrateNon-substrate0.7674
P-glycoprotein inhibitor INon-inhibitor0.9073
P-glycoprotein inhibitor IINon-inhibitor0.906
Renal organic cation transporterNon-inhibitor0.8846
CYP450 2C9 substrateNon-substrate0.8251
CYP450 2D6 substrateNon-substrate0.867
CYP450 3A4 substrateNon-substrate0.563
CYP450 1A2 substrateInhibitor0.6444
CYP450 2C9 inhibitorNon-inhibitor0.5945
CYP450 2D6 inhibitorNon-inhibitor0.8927
CYP450 2C19 inhibitorNon-inhibitor0.8096
CYP450 3A4 inhibitorNon-inhibitor0.5951
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5797
Ames testNon AMES toxic0.7991
CarcinogenicityNon-carcinogens0.7846
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1519 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9885
hERG inhibition (predictor II)Non-inhibitor0.7824
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/MSsplash10-0006-0009000000-59a1877422381b5c93e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f4444d310d32cdeb80c9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-5009000000-0b5dcc2080a4ef4cc8e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-bac634ee5b1b33486d0a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-5009000000-cf3728fa3d9a5fd55e86
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9012000000-37e28e62f92e894e187d
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]-178.55043
predicted
DeepCCS 1.0 (2019)
[M+H]+180.90843
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.65135
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Wee1-like protein kinase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Acts as a negative regulator of entry into mitosis (G2 to M transition) by protecting the nucleus from cytoplasmically activated cyclin B1-complexed CDK1 before the onset of mitosis by mediating ph...
Gene Name
WEE1
Uniprot ID
P30291
Uniprot Name
Wee1-like protein kinase
Molecular Weight
71596.655 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 21:19 / Updated at June 12, 2020 16:52