NAV

N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide

Identification

Generic Name
N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide
DrugBank Accession Number
DB02295
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 542.654
Monoisotopic: 542.242372306
Chemical Formula
C25H34N8O4S
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
Not 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 thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
Thiazolecarboxamides
Alternative Parents
Pyrrole carboxamides / N-arylamides / 2-heteroaryl carboxamides / 2,4,5-trisubstituted thiazoles / N-methylpyrroles / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds
show 4 more
Substituents
2,4,5-trisubstituted 1,3-thiazole / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VDYCDKRATGWFDA-UHFFFAOYSA-N
InChI
InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)
IUPAC Name
N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide
SMILES
CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C

References

General References
Not Available
PubChem Compound
448379
PubChem Substance
46505307
ChemSpider
395198
ChEMBL
CHEMBL303041
ZINC
ZINC000014880289
PDBe Ligand
AIK
PDB Entries
1rmx

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 Solubility0.086 mg/mLALOGPS
logP2.41ALOGPS
logP2.05Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.66Chemaxon
pKa (Strongest Basic)9.3Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area142.39 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity151.78 m3·mol-1Chemaxon
Polarizability60.37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.846
Blood Brain Barrier-0.5645
Caco-2 permeable-0.6043
P-glycoprotein substrateSubstrate0.7072
P-glycoprotein inhibitor INon-inhibitor0.5778
P-glycoprotein inhibitor IINon-inhibitor0.7225
Renal organic cation transporterNon-inhibitor0.8888
CYP450 2C9 substrateNon-substrate0.7913
CYP450 2D6 substrateNon-substrate0.7698
CYP450 3A4 substrateSubstrate0.5347
CYP450 1A2 substrateNon-inhibitor0.7592
CYP450 2C9 inhibitorNon-inhibitor0.745
CYP450 2D6 inhibitorNon-inhibitor0.9045
CYP450 2C19 inhibitorNon-inhibitor0.559
CYP450 3A4 inhibitorNon-inhibitor0.8186
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8263
Ames testNon AMES toxic0.6868
CarcinogenicityNon-carcinogens0.8895
BiodegradationReady biodegradable0.8179
Rat acute toxicity2.4306 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9575
hERG inhibition (predictor II)Inhibitor0.5826
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/MSsplash10-01ox-0212290000-2d9656a4b659ea756cfd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0001790000-0fe6a8061d328dc0b491
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-8301960000-6454effc3b96f68dfc9f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-007p-4531910000-6a8191c27c4b1ffd00c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5c-9511340000-22b10a4dacbdc56451bb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6974430000-e5a09b02c74d26005607
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.06737
predicted
DeepCCS 1.0 (2019)
[M+H]+228.46294
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.37547
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14