NAV

Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid

Identification

Generic Name
Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid
DrugBank Accession Number
DB02927
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 312.2567
Monoisotopic: 312.108637548
Chemical Formula
C10H21N2O7P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UATP-dependent dethiobiotin synthetase BioD 1Not 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Amino fatty acids / Organic phosphoric acids and derivatives / Organic carbonic acids and derivatives / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative
show 11 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UJJZZEABROBUCE-JGVFFNPUSA-N
InChI
InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1
IUPAC Name
(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid
SMILES
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)OP(O)(O)=O

References

General References
Not Available
PubChem Compound
445026
PubChem Substance
46507124
ChemSpider
392786
ZINC
ZINC000002046974
PDBe Ligand
DPU
PDB Entries
1dak

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 Solubility1.12 mg/mLALOGPS
logP-0.66ALOGPS
logP-1Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.09Chemaxon
pKa (Strongest Basic)9.42Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area159.18 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity68.76 m3·mol-1Chemaxon
Polarizability29.17 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9948
Blood Brain Barrier+0.7852
Caco-2 permeable-0.678
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9018
P-glycoprotein inhibitor IINon-inhibitor0.9863
Renal organic cation transporterNon-inhibitor0.9627
CYP450 2C9 substrateNon-substrate0.7467
CYP450 2D6 substrateNon-substrate0.814
CYP450 3A4 substrateNon-substrate0.6617
CYP450 1A2 substrateNon-inhibitor0.7711
CYP450 2C9 inhibitorNon-inhibitor0.8442
CYP450 2D6 inhibitorNon-inhibitor0.9095
CYP450 2C19 inhibitorNon-inhibitor0.8449
CYP450 3A4 inhibitorNon-inhibitor0.9471
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9874
Ames testNon AMES toxic0.5983
CarcinogenicityNon-carcinogens0.8369
BiodegradationNot ready biodegradable0.982
Rat acute toxicity2.3147 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9562
hERG inhibition (predictor II)Non-inhibitor0.9026
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9120000000-c1fd36d8e7f13a03922a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0392000000-7a9737b933db2307b311
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-968216ce3e4902d6d0b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-455d394fad6c23f2fb80
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0170-1910000000-749cdf011abf6d76ad72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9000000000-65dd0a244402ee9e6611
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ka-5900000000-b5429475bd62d4f03c22
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]-163.01762
predicted
DeepCCS 1.0 (2019)
[M+H]+165.37564
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.70055
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. ATP-dependent dethiobiotin synthetase BioD 1
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Catalyzes a mechanistically unusual reaction, the ATP-dependent insertion of CO2 between the N7 and N8 nitrogen atoms of 7,8-diaminopelargonic acid (DAPA) to form an ureido ring. Only CTP can parti...
Gene Name
bioD1
Uniprot ID
P13000
Uniprot Name
ATP-dependent dethiobiotin synthetase BioD 1
Molecular Weight
24139.38 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