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C-1027 Aromatized chromophore

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Data Packages
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Identification

Generic Name
C-1027 Aromatized chromophore
DrugBank Accession Number
DB03933
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 847.283
Monoisotopic: 846.264091248
Chemical Formula
C43H45ClN3O13
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAntitumor antibiotic C-1027 apoproteinNot AvailableStreptomyces globisporus
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 aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Aminoglycosides
Alternative Parents
Macrolides and analogues / Hexoses / Benzoxazinones / M-methoxybenzoic acids and derivatives / Benzomorpholines / Indanes / Anisoles / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids
show 24 more
Substituents
1,2-aminoalcohol / 1,2-diol / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Acetal / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminoglycoside core
show 42 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
SAWXMTQYIIZWNU-RGEBLUSTSA-O
InChI
InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1
IUPAC Name
(3R,4R,14R,19S)-23-chloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-14-(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carbonyloxy)-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9,11,13(25),20,23-octaen-19-aminium
SMILES
[H]N1C(=O)C(=C)OC2=CC(OC)=CC(C(=O)O[C@H]3COC(=O)C[C@@H](C4=CC(O)=C(O[C@]5([H])C6=C(C=C3C=C6)C3=CC=C[C@]53O[C@@H]3OC(C)(C)[C@H]([C@@H](O)[C@H]3O)N(C)C)C(Cl)=C4)[N+]([H])([H])[H])=C12

References

General References
Not Available
PubChem Compound
5289301
PubChem Substance
46506814
ChemSpider
4451294
PDBe Ligand
ROM
PDB Entries
1hzl

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
logP3.76Chemaxon
pKa (Strongest Acidic)9.07Chemaxon
pKa (Strongest Basic)8.52Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area219.42 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity229.14 m3·mol-1Chemaxon
Polarizability84.85 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9087
Blood Brain Barrier-0.9755
Caco-2 permeable-0.6243
P-glycoprotein substrateSubstrate0.8074
P-glycoprotein inhibitor INon-inhibitor0.7748
P-glycoprotein inhibitor IINon-inhibitor0.9799
Renal organic cation transporterNon-inhibitor0.934
CYP450 2C9 substrateNon-substrate0.8871
CYP450 2D6 substrateNon-substrate0.839
CYP450 3A4 substrateSubstrate0.744
CYP450 1A2 substrateNon-inhibitor0.7374
CYP450 2C9 inhibitorNon-inhibitor0.7492
CYP450 2D6 inhibitorNon-inhibitor0.8762
CYP450 2C19 inhibitorNon-inhibitor0.6909
CYP450 3A4 inhibitorNon-inhibitor0.8424
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8396
Ames testNon AMES toxic0.6538
CarcinogenicityNon-carcinogens0.8404
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6096 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9882
hERG inhibition (predictor II)Non-inhibitor0.6281
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-264.07602
predicted
DeepCCS 1.0 (2019)
[M+H]+266.129
predicted
DeepCCS 1.0 (2019)
[M+Na]+272.3456
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Antitumor antibiotic C-1027 apoprotein
Kind
Protein
Organism
Streptomyces globisporus
Pharmacological action
Unknown
General Function
Binds non-covalently to a chromophore which is the cytotoxic and mutagenic component of the antibiotic. The chromophore binds to DNA as a weak intercalator and causes single- and double-strand breaks.
Specific Function
DNA binding
Gene Name
cagA
Uniprot ID
Q06110
Uniprot Name
Antitumor antibiotic C-1027 apoprotein
Molecular Weight
13873.23 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