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Identification
NameK-252a
Accession NumberDB02152  (EXPT01983)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number97161-97-2
WeightAverage: 467.4727
Monoisotopic: 467.148120797
Chemical FormulaC27H21N3O5
InChI KeyKOZFSFOOLUUIGY-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[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassCarbazoles
Direct parentIndolocarbazoles
Alternative parentsPyrroloindoles; Isoindolones; Indoles; Benzene and Substituted Derivatives; Pyrroles; Tetrahydrofurans; Oxolanes; Tertiary Alcohols; Carboxylic Acid Esters; Secondary Carboxylic Acid Amides; Enolates; Ethers; Carboxylic Acids; Polyamines; Isoindlines
Substituentspyrroloindole; isoindolone; indole; isoindoline; isoindole or derivative; benzene; tertiary alcohol; oxolane; tetrahydrofuran; pyrrole; carboxylic acid ester; secondary carboxylic acid amide; carboxamide group; enolate; carboxylic acid; polyamine; ether; carboxylic acid derivative; organonitrogen compound; alcohol
Classification descriptionThis compound belongs to the indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.807
Blood Brain Barrier - 0.9242
Caco-2 permeable - 0.6366
P-glycoprotein substrate Substrate 0.7789
P-glycoprotein inhibitor I Non-inhibitor 0.7475
P-glycoprotein inhibitor II Non-inhibitor 0.8846
Renal organic cation transporter Non-inhibitor 0.8353
CYP450 2C9 substrate Non-substrate 0.7816
CYP450 2D6 substrate Non-substrate 0.8433
CYP450 3A4 substrate Substrate 0.6856
CYP450 1A2 substrate Non-inhibitor 0.7127
CYP450 2C9 substrate Non-inhibitor 0.6549
CYP450 2D6 substrate Non-inhibitor 0.9172
CYP450 2C19 substrate Non-inhibitor 0.7587
CYP450 3A4 substrate Non-inhibitor 0.7895
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6632
Ames test Non AMES toxic 0.6794
Carcinogenicity Non-carcinogens 0.8542
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.7728 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9994
hERG inhibition (predictor II) Non-inhibitor 0.8118
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0597ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3035817
PubChem Substance46504455
ChemSpider2299962
BindingDB6760
IUPHAR336
Guide to Pharmacology336
HETKSA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Hepatocyte growth factor receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hepatocyte growth factor receptor P08581 Details

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
  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
  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

2. Dual specificity mitogen-activated protein kinase kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17