(C8-S)-Hydantocidin 5'-phosphate

Identification

Generic Name
(C8-S)-Hydantocidin 5'-phosphate
DrugBank Accession Number
DB04460
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 459.2998
Monoisotopic: 459.089024317
Chemical Formula
C13H22N3O13P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAdenylosuccinate synthetaseNot AvailableEscherichia coli (strain K12)
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
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MAXSFYCTFIBEAR-FUIMDIGMSA-N
InChI
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1
IUPAC Name
(2S)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid
SMILES
[H]N1C(=O)N(CCC[C@H](N(O)CO)C(O)=O)C(=O)[C@]11O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
5289306
PubChem Substance
46508804
ChemSpider
4451299
ZINC
ZINC000033821508
PDBe Ligand
RPL
PDB Entries
1qf5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility10.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-3.7Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.22Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area246.86 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity89.7 m3·mol-1Chemaxon
Polarizability39.31 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9833
Blood Brain Barrier-0.6016
Caco-2 permeable-0.6762
P-glycoprotein substrateSubstrate0.6175
P-glycoprotein inhibitor INon-inhibitor0.6577
P-glycoprotein inhibitor IINon-inhibitor0.9781
Renal organic cation transporterNon-inhibitor0.9393
CYP450 2C9 substrateNon-substrate0.8435
CYP450 2D6 substrateNon-substrate0.8193
CYP450 3A4 substrateNon-substrate0.5412
CYP450 1A2 substrateNon-inhibitor0.8029
CYP450 2C9 inhibitorNon-inhibitor0.8268
CYP450 2D6 inhibitorNon-inhibitor0.8965
CYP450 2C19 inhibitorNon-inhibitor0.7569
CYP450 3A4 inhibitorNon-inhibitor0.623
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9781
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.862
BiodegradationReady biodegradable0.9484
Rat acute toxicity2.5201 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8399
hERG inhibition (predictor II)Non-inhibitor0.6271
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/MSsplash10-01ox-0104900000-38e713f4e01da37d02e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2000900000-a5242874d0742cc2c9ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ow-0119500000-6c98fd7f1d1787d16900
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fs-4134900000-d23d2f0b1309af267d40
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-1498000000-37a2d1740c60304b4e04
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9121100000-f45486f7e32ce0024db8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.85231
predicted
DeepCCS 1.0 (2019)
[M+H]+181.6772
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.28302
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name
purA
Uniprot ID
P0A7D4
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
47344.585 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52