Skf 107457

Identification

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Name
Skf 107457
Accession Number
DB04191  (EXPT01606)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
144285-77-8
Weight
Average: 577.7128
Monoisotopic: 577.347548883
Chemical Formula
C29H47N5O7
InChI Key
IUDCAKKZLXFOQA-QJAPXLAMSA-N
InChI
InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
IUPAC Name
methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate
SMILES
[H][C@@](C)(N)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CC1=CC=CC=C1)[C@@]([H])(O)CCC(=O)N[C@@]([H])(C(C)C)C(=O)N[C@@]([H])(C(C)C)C(=O)OC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableSIV-mac
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
444196
PubChem Substance
46508521
ChemSpider
392186
BindingDB
903
ChEMBL
CHEMBL49004
HET
PSI
PDB Entries
1aaq / 1heg / 1siv

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 Solubility0.0237 mg/mLALOGPS
logP1.22ALOGPS
logP0.6ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.05ChemAxon
pKa (Strongest Basic)8.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area188.95 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity152.41 m3·mol-1ChemAxon
Polarizability62.56 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6874
Blood Brain Barrier-0.7142
Caco-2 permeable-0.8666
P-glycoprotein substrateSubstrate0.6691
P-glycoprotein inhibitor INon-inhibitor0.7924
P-glycoprotein inhibitor IINon-inhibitor0.8812
Renal organic cation transporterNon-inhibitor0.9362
CYP450 2C9 substrateNon-substrate0.8636
CYP450 2D6 substrateNon-substrate0.8489
CYP450 3A4 substrateSubstrate0.5083
CYP450 1A2 substrateNon-inhibitor0.9344
CYP450 2C9 inhibitorNon-inhibitor0.8256
CYP450 2D6 inhibitorNon-inhibitor0.8965
CYP450 2C19 inhibitorNon-inhibitor0.8033
CYP450 3A4 inhibitorNon-inhibitor0.6991
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9304
Ames testNon AMES toxic0.8661
CarcinogenicityNon-carcinogens0.9189
BiodegradationNot ready biodegradable0.8641
Rat acute toxicity2.2496 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9871
hERG inhibition (predictor II)Non-inhibitor0.9046
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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Hybrid peptides
Direct Parent
Hybrid peptides
Alternative Parents
Dipeptides / Valine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid esters / Alpha amino acid amides / Alanine and derivatives / Amphetamines and derivatives / Fatty acid esters / N-acyl amines / Methyl esters
show 8 more
Substituents
Hybrid peptide / Alpha-dipeptide / Alpha-amino acid ester / Valine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Alanine or derivatives / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Amphetamine or derivatives
show 27 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
SIV-mac
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein and Gag polyprotein may regulate their own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, Gag-Pol and Gag would promote translation, whereas at hig...
Gene Name
gag-pol
Uniprot ID
P05896
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163370.835 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]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:30