Delta-2-Albomycin A1

Identification

Name
Delta-2-Albomycin A1
Accession Number
DB02724  (EXPT00495)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 1045.828
Monoisotopic: 1045.298390903
Chemical Formula
C37H57FeN12O18S
InChI Key
RQZRKFJHRUDTLB-OOXACHQASA-N
InChI
InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24-;/t20-,21-,22+,23+,25-,26-,27+,28+,29-,34-;/m1./s1
IUPAC Name
(8S,11R,14R)-14-amino-8-{[(1S)-1-{[(1R,2R)-2-[(2R,3S,4S,5R)-5-[(4Z)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3,19,22-trimethyl-10,13-dioxo-2λ⁴,20λ⁴,21λ⁴,27,28,29-hexaoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1¹,⁴.1¹,¹⁸.1¹,²³]nonacosa-2,19,21-triene-2,20,21-tris(ylium)-1,1,1-triuide
SMILES
O1N2C(=[O+][Fe-3]1134ON(C(=[O+]1)C)CCC[C@](C(=O)N[C@@](C(=O)N[C@@](C(O)=O)([C@@]([C@]1(S[C@@](N5C=C\C(=N\C(N)=O)N(C5=O)C)([C@@]([C@]1([H])O)([H])O)[H])[H])([H])O)[H])([H])CO)([H])NC([C@@]([H])(CCCN(O3)C(=[O+]4)C)NC([C@]([H])(N)CCC2)=O)=O)C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIron(3+)-hydroxamate-binding protein FhuDNot AvailableEscherichia coli (strain K12)
UFerrichrome-iron receptorNot 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
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
131704215
PubChem Substance
46508915
HET
ALB

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
logP-10ChemAxon
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area479.47 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity261.23 m3·mol-1ChemAxon
Polarizability98.68 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9345
Blood Brain Barrier-0.9156
Caco-2 permeable-0.6328
P-glycoprotein substrateSubstrate0.7014
P-glycoprotein inhibitor INon-inhibitor0.9155
P-glycoprotein inhibitor IINon-inhibitor0.9811
Renal organic cation transporterNon-inhibitor0.9368
CYP450 2C9 substrateNon-substrate0.7632
CYP450 2D6 substrateNon-substrate0.8065
CYP450 3A4 substrateSubstrate0.5405
CYP450 1A2 substrateNon-inhibitor0.7466
CYP450 2C9 inhibitorNon-inhibitor0.7072
CYP450 2D6 inhibitorNon-inhibitor0.8431
CYP450 2C19 inhibitorNon-inhibitor0.6979
CYP450 3A4 inhibitorNon-inhibitor0.6496
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9358
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.7973
BiodegradationNot ready biodegradable0.7946
Rat acute toxicity2.5934 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9904
hERG inhibition (predictor II)Non-inhibitor0.5439
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Part of the ABC transporter complex FhuCDB involved in iron(3+)-hydroxamate import. Binds the iron(3+)-hydroxamate complex and transfers it to the membrane-bound permease. Required for the transpor...
Gene Name
fhuD
Uniprot ID
P07822
Uniprot Name
Iron(3+)-hydroxamate-binding protein FhuD
Molecular Weight
32997.965 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]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name
fhuA
Uniprot ID
P06971
Uniprot Name
Ferrichrome-iron receptor
Molecular Weight
82181.75 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:21