Mant-Adp

Identification

Name
Mant-Adp
Accession Number
DB03126  (EXPT02204)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 544.349
Monoisotopic: 544.087263978
Chemical Formula
C18H22N6O10P2
InChI Key
QPKUEBLEGWBRHC-BFHYXJOUSA-N
InChI
InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1
IUPAC Name
[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-[2-(methylamino)benzoyloxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
[H][C@@]1(C[C@]([H])(OC(=O)C2=CC=CC=C2NC)[C@@]([H])(COP(O)(=O)OP(O)(O)=O)O1)N1C=NC2=C(N)N=CN=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMyosin-14Not 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
5288821
PubChem Substance
46506974
ChemSpider
4450903
HET
MNT
PDB Entries
1lvk / 4lj7

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 Solubility1.91 mg/mLALOGPS
logP0.19ALOGPS
logP-2ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.25ChemAxon
pKa (Strongest Basic)5.01ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area230.47 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity123.45 m3·mol-1ChemAxon
Polarizability48.36 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7181
Blood Brain Barrier+0.5489
Caco-2 permeable-0.6882
P-glycoprotein substrateNon-substrate0.5112
P-glycoprotein inhibitor INon-inhibitor0.7909
P-glycoprotein inhibitor IINon-inhibitor0.9483
Renal organic cation transporterNon-inhibitor0.9003
CYP450 2C9 substrateNon-substrate0.79
CYP450 2D6 substrateNon-substrate0.8419
CYP450 3A4 substrateSubstrate0.5526
CYP450 1A2 substrateNon-inhibitor0.831
CYP450 2C9 inhibitorNon-inhibitor0.8072
CYP450 2D6 inhibitorNon-inhibitor0.8857
CYP450 2C19 inhibitorNon-inhibitor0.8258
CYP450 3A4 inhibitorNon-inhibitor0.7739
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8628
Ames testNon AMES toxic0.7243
CarcinogenicityNon-carcinogens0.8793
BiodegradationNot ready biodegradable0.978
Rat acute toxicity2.7523 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9811
hERG inhibition (predictor II)Non-inhibitor0.6556
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 purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine deoxyribonucleotides
Direct Parent
Purine 2'-deoxyribonucleoside diphosphates
Alternative Parents
Benzoic acid esters / 6-aminopurines / Organic pyrophosphates / Aminobenzoic acids and derivatives / Benzoyl derivatives / Phenylalkylamines / Aniline and substituted anilines / Secondary alkylarylamines / Monoalkyl phosphates / Aminopyrimidines and derivatives
show 13 more
Substituents
Purine 2'-deoxyribonucleoside diphosphate / 6-aminopurine / Aminobenzoic acid or derivatives / Benzoate ester / Organic pyrophosphate / Benzoic acid or derivatives / Imidazopyrimidine / Purine / Benzoyl / Phenylalkylamine
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Microfilament motor activity
Specific Function
Cellular myosin that appears to play a role in cytokinesis, cell shape, and specialized functions such as secretion and capping.
Gene Name
MYH14
Uniprot ID
Q7Z406
Uniprot Name
Myosin-14
Molecular Weight
227868.56 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]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:30