Identification

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Name
MMI-175
Accession Number
DB02378  (EXPT02196)
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: 730.9343
Monoisotopic: 730.46291299
Chemical Formula
C38H62N6O8
InChI Key
QJAPFAZHNSZLJE-CWURXVSKSA-N
InChI
InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1
IUPAC Name
(2R,4S,5S)-N-[(1S)-1-(benzyl-C-hydroxycarbonimidoyl)-2-methylpropyl]-4-hydroxy-5-({hydroxy[(4S,7S)-2,5,9-trihydroxy-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadeca-2,5,9-trien-7-yl]methylidene}amino)-2,7-dimethyloctanimidic acid
SMILES
[H][C@@](C)(C[C@]([H])(O)[C@]([H])(CC(C)C)N=C(O)[C@]1([H])CC(O)=NCCCCCCOC(O)=N[C@@]([H])(C(C)C)C(O)=N1)C(O)=N[C@@]([H])(C(C)C)C(O)=NCC1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not 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
449218
PubChem Substance
46506044
ChemSpider
395809
BindingDB
16271
ChEMBL
CHEMBL362592
HET
MMI
PDB Entries
1xs7

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 Solubility0.0138 mg/mLALOGPS
logP3.44ALOGPS
logP4.2ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area225 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity199.27 m3·mol-1ChemAxon
Polarizability81.49 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7979
Blood Brain Barrier-0.9852
Caco-2 permeable-0.7306
P-glycoprotein substrateSubstrate0.7431
P-glycoprotein inhibitor INon-inhibitor0.5588
P-glycoprotein inhibitor IINon-inhibitor0.8801
Renal organic cation transporterNon-inhibitor0.9488
CYP450 2C9 substrateNon-substrate0.8167
CYP450 2D6 substrateNon-substrate0.7878
CYP450 3A4 substrateSubstrate0.5236
CYP450 1A2 substrateNon-inhibitor0.9067
CYP450 2C9 inhibitorNon-inhibitor0.9371
CYP450 2D6 inhibitorNon-inhibitor0.939
CYP450 2C19 inhibitorNon-inhibitor0.8433
CYP450 3A4 inhibitorNon-inhibitor0.7561
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9725
Ames testNon AMES toxic0.8215
CarcinogenicityNon-carcinogens0.9245
BiodegradationNot ready biodegradable0.9495
Rat acute toxicity2.6249 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9178
hERG inhibition (predictor II)Non-inhibitor0.8198
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 / Macrolactams / Alpha amino acid amides / Benzene and substituted derivatives / N-acyl amines / Carbamate esters / Secondary carboxylic acid amides / Secondary alcohols
show 9 more
Substituents
Hybrid peptide / Alpha-dipeptide / N-acyl-alpha amino acid or derivatives / Valine or derivatives / Macrolactam / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Monocyclic benzene moiety / N-acyl-amine
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidase activity
Specific Function
Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
Gene Name
BACE1
Uniprot ID
P56817
Uniprot Name
Beta-secretase 1
Molecular Weight
55710.28 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 June 04, 2019 05:33