(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one

Identification

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Name
(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
Accession Number
DB07430
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: 374.459
Monoisotopic: 374.120131908
Chemical Formula
C21H18N4OS
InChI Key
CMWRPDHVGMHLSZ-GFCCVEGCSA-N
InChI
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
IUPAC Name
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0²,⁷.0¹²,¹⁸]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILES
[H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMAP kinase-activated protein kinase 2Not 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
44631903
PubChem Substance
99443901
ChemSpider
25058556
BindingDB
50395272
ChEMBL
CHEMBL1231206
HET
B97
PDB Entries
3fyj

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 Solubility0.00153 mg/mLALOGPS
logP3.86ALOGPS
logP3.53ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)15.79ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.91 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity106.92 m3·mol-1ChemAxon
Polarizability41.3 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9964
Blood Brain Barrier+0.9272
Caco-2 permeable-0.5609
P-glycoprotein substrateSubstrate0.671
P-glycoprotein inhibitor INon-inhibitor0.7103
P-glycoprotein inhibitor IINon-inhibitor0.9621
Renal organic cation transporterNon-inhibitor0.8144
CYP450 2C9 substrateNon-substrate0.7342
CYP450 2D6 substrateNon-substrate0.7749
CYP450 3A4 substrateSubstrate0.6195
CYP450 1A2 substrateInhibitor0.8217
CYP450 2C9 inhibitorNon-inhibitor0.5606
CYP450 2D6 inhibitorNon-inhibitor0.7565
CYP450 2C19 inhibitorInhibitor0.6308
CYP450 3A4 inhibitorNon-inhibitor0.6672
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6697
Ames testNon AMES toxic0.6855
CarcinogenicityNon-carcinogens0.876
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3178 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9987
hERG inhibition (predictor II)Inhibitor0.5791
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/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 bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Bipyridines and oligopyridines
Direct Parent
Bipyridines and oligopyridines
Alternative Parents
Thienodiazepines / Quinolines and derivatives / 1-benzothiophenes / 2-heteroaryl carboxamides / 1,4-diazepines / Methylpyridines / Secondary alkylarylamines / Benzenoids / Vinylogous amides / Heteroaromatic compounds
show 9 more
Substituents
Bipyridine / Quinoline / Thieno-para-diazepine / Benzothiophene / 1-benzothiophene / 2-heteroaryl carboxamide / Para-diazepine / Secondary aliphatic/aromatic amine / Methylpyridine / Benzenoid
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Stress-activated serine/threonine-protein kinase involved in cytokines production, endocytosis, reorganization of the cytoskeleton, cell migration, cell cycle control, chromatin remodeling, DNA dam...
Gene Name
MAPKAPK2
Uniprot ID
P49137
Uniprot Name
MAP kinase-activated protein kinase 2
Molecular Weight
45567.415 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 15:21 / Updated on June 04, 2019 06:40