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Deglucobalhimycin

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Overview

Structure
DrugBank ID
DB02792
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Deglucobalhimycin
DrugBank Accession Number
DB02792
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1303.12
Monoisotopic: 1301.3722909
Chemical Formula
C60H65Cl2N9O20
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / Aminoglycosides / Leucine and derivatives / N-acyl-alpha amino acids and derivatives / Hexoses / Alpha amino acid amides / O-glycosyl compounds / Diarylethers / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids
show 22 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Acetal / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives
show 46 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
ABWSMPORYONAHZ-LTAUCOGHSA-N
InChI
InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33+,34-,42-,44+,45+,46-,47+,48-,49+,51+,59-/m0/s1
IUPAC Name
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILES
[H]N([H])C(=O)C[C@@H]1N([H])C(=O)[C@H](N([H])C(=O)[C@@H](CC(C)C)N([H])C)[C@H](O)C2=CC(Cl)=C(OC3=C(O)C4=CC(=C3)[C@@]([H])(N([H])C1=O)C(=O)N([H])[C@]1([H])C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@H](O[C@H]1C[C@](C)(N([H])[H])C(O)(O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C=C2

References

General References
Not Available
PubChem Compound
446082
PubChem Substance
46504630
ChemSpider
393532

Clinical Trials

Clinical Trials
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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 Solubility0.155 mg/mLALOGPS
logP1.62ALOGPS
logP-2.9Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.99Chemaxon
pKa (Strongest Basic)9.3Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count20Chemaxon
Hydrogen Donor Count17Chemaxon
Polar Surface Area471.57 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity315.93 m3·mol-1Chemaxon
Polarizability127.52 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.864
Blood Brain Barrier-0.9863
Caco-2 permeable-0.6858
P-glycoprotein substrateSubstrate0.8671
P-glycoprotein inhibitor INon-inhibitor0.8112
P-glycoprotein inhibitor IINon-inhibitor0.9482
Renal organic cation transporterNon-inhibitor0.9615
CYP450 2C9 substrateNon-substrate0.8373
CYP450 2D6 substrateNon-substrate0.8374
CYP450 3A4 substrateSubstrate0.6433
CYP450 1A2 substrateNon-inhibitor0.8243
CYP450 2C9 inhibitorNon-inhibitor0.8697
CYP450 2D6 inhibitorNon-inhibitor0.9107
CYP450 2C19 inhibitorNon-inhibitor0.8484
CYP450 3A4 inhibitorNon-inhibitor0.8263
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7706
Ames testNon AMES toxic0.6302
CarcinogenicityNon-carcinogens0.8884
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6063 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9988
hERG inhibition (predictor II)Non-inhibitor0.8703
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/MSsplash10-0udi-0269000000-5b2e8bf420a85f132b5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-1192000000-b832ea57fb7930552e8a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0469000000-104f84c8d2d08c99672f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pc9-1961000000-3436dfbcefe7a2ea7b0a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-067j-7920000001-51bf44aa3ef8e53bdf7e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w9u-9320000000-d101cf3f0ec9a63f3053
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

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