Mant-Adp
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Identification
- Generic Name
- Mant-Adp
- DrugBank Accession Number
- DB03126
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 544.349
Monoisotopic: 544.087263978 - Chemical Formula
- C18H22N6O10P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMyosin-14 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- 6-aminopurine / Alkyl phosphate / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole show 33 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288821
- PubChem Substance
- 46506974
- ChemSpider
- 4450903
- ZINC
- ZINC000014880629
- PDBe Ligand
- MNT
- PDB Entries
- 1lvk / 4lj7
Clinical Trials
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
Property Value Source Water Solubility 1.91 mg/mL ALOGPS logP 0.19 ALOGPS logP -2 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 0.77 Chemaxon pKa (Strongest Basic) 4.95 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 230.47 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 123.45 m3·mol-1 Chemaxon Polarizability 48.34 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7181 Blood Brain Barrier + 0.5489 Caco-2 permeable - 0.6882 P-glycoprotein substrate Non-substrate 0.5112 P-glycoprotein inhibitor I Non-inhibitor 0.7909 P-glycoprotein inhibitor II Non-inhibitor 0.9483 Renal organic cation transporter Non-inhibitor 0.9003 CYP450 2C9 substrate Non-substrate 0.79 CYP450 2D6 substrate Non-substrate 0.8419 CYP450 3A4 substrate Substrate 0.5526 CYP450 1A2 substrate Non-inhibitor 0.831 CYP450 2C9 inhibitor Non-inhibitor 0.8072 CYP450 2D6 inhibitor Non-inhibitor 0.8857 CYP450 2C19 inhibitor Non-inhibitor 0.8258 CYP450 3A4 inhibitor Non-inhibitor 0.7739 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8628 Ames test Non AMES toxic 0.7243 Carcinogenicity Non-carcinogens 0.8793 Biodegradation Not ready biodegradable 0.978 Rat acute toxicity 2.7523 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9811 hERG inhibition (predictor II) Non-inhibitor 0.6556
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.27422 predictedDeepCCS 1.0 (2019) [M+H]+ 182.83571 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.15237 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMyosin-14
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52