Identification

Name
K-252a
Accession Number
DB02152  (EXPT01983)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
K-252A
Categories
UNII
IV7H45AM5B
CAS number
97161-97-2
Weight
Average: 467.4727
Monoisotopic: 467.148120797
Chemical Formula
C27H21N3O5
InChI Key
KOZFSFOOLUUIGY-SOLYNIJKSA-N
InChI
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
IUPAC Name
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1¹⁵,¹⁸.0²,⁶.0⁷,²⁷.0⁸,¹³.0¹⁹,²⁶.0²⁰,²⁵]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate
SMILES
[H][C@]12C[C@](O)(C(=O)OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHepatocyte growth factor receptorNot AvailableHuman
UDual specificity mitogen-activated protein kinase kinase 1Not AvailableHuman
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
3035817
PubChem Substance
46504455
ChemSpider
2299962
BindingDB
6760
ChEBI
43616
ChEMBL
CHEMBL281948
IUPHAR
336
Guide to Pharmacology
GtP Drug Page
HET
KSA
PDB Entries
1r0p / 3eqf / 4kik / 4wsq / 5m5a

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 Solubility0.0597 mg/mLALOGPS
logP2.91ALOGPS
logP3.48ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.71ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.72 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity126.12 m3·mol-1ChemAxon
Polarizability48.96 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.807
Blood Brain Barrier-0.9242
Caco-2 permeable-0.6366
P-glycoprotein substrateSubstrate0.7789
P-glycoprotein inhibitor INon-inhibitor0.7475
P-glycoprotein inhibitor IINon-inhibitor0.8846
Renal organic cation transporterNon-inhibitor0.8353
CYP450 2C9 substrateNon-substrate0.7816
CYP450 2D6 substrateNon-substrate0.8433
CYP450 3A4 substrateSubstrate0.6856
CYP450 1A2 substrateNon-inhibitor0.7127
CYP450 2C9 inhibitorNon-inhibitor0.6549
CYP450 2D6 inhibitorNon-inhibitor0.9172
CYP450 2C19 inhibitorNon-inhibitor0.7587
CYP450 3A4 inhibitorNon-inhibitor0.7895
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6632
Ames testNon AMES toxic0.6794
CarcinogenicityNon-carcinogens0.8542
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7728 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9994
hERG inhibition (predictor II)Non-inhibitor0.8118
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 indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Indolocarbazoles
Alternative Parents
Pyrrolo[2,3-a]carbazoles / Pyrroloindoles / Isoindolones / Indoles / Benzenoids / Tertiary alcohols / Pyrroles / Methyl esters / Tetrahydrofurans / Heteroaromatic compounds
show 10 more
Substituents
Indolocarbazole / Pyrrolo[2,3-a]carbazole / Pyrroloindole / Isoindolone / Indole / Isoindoline / Isoindole or derivatives / Benzenoid / Pyrrole / Heteroaromatic compound
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
methyl ester, bridged compound, gamma-lactam, organic heterooctacyclic compound (CHEBI:43616)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including...
Gene Name
MET
Uniprot ID
P08581
Uniprot Name
Hepatocyte growth factor receptor
Molecular Weight
155540.035 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine phosphatase activity
Specific Function
Dual specificity protein kinase which acts as an essential component of the MAP kinase signal transduction pathway. Binding of extracellular ligands such as growth factors, cytokines and hormones t...
Gene Name
MAP2K1
Uniprot ID
Q02750
Uniprot Name
Dual specificity mitogen-activated protein kinase kinase 1
Molecular Weight
43438.65 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 June 13, 2005 07:24 / Updated on November 02, 2018 05:12