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Identification
NameMant-Adp
Accession NumberDB03126  (EXPT02204)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 544.349
Monoisotopic: 544.087263978
Chemical FormulaC18H22N6O10P2
InChI KeyInChIKey=QPKUEBLEGWBRHC-HZSPNIEDSA-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-/m1/s1
IUPAC Name
[({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-[2-(methylamino)benzoyloxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
CNC1=CC=CC=C1C(=O)O[C@@H]1C[C@@H](O[[email protected]]1CO[P@](O)(=O)OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine deoxyribonucleotides
Direct ParentPurine 2'-deoxyribonucleoside diphosphates
Alternative Parents
Substituents
  • Purine 2'-deoxyribonucleoside diphosphate
  • Organic pyrophosphate
  • Benzoate ester
  • Aminobenzoic acid or derivatives
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Benzylether
  • Benzoic acid or derivatives
  • Phenylalkylamine
  • Substituted aniline
  • Benzoyl
  • Monoalkyl phosphate
  • Secondary aliphatic/aromatic amine
  • Aniline
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Alkyl phosphate
  • Pyrimidine
  • Primary aromatic amine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • N-substituted imidazole
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • Oxolane
  • Imidazole
  • Azole
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.91 mg/mLALOGPS
logP0.19ALOGPS
logP-1.9ChemAxon
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
Polarizability48.29 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23