NAV

Ncs-Chromophore

Identification

Generic Name
Ncs-Chromophore
DrugBank Accession Number
DB04408
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 659.636
Monoisotopic: 659.200275525
Chemical Formula
C35H33NO12
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
UNeocarzinostatinNot AvailableStreptomyces malayensis
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
Naphthalenecarboxylic acids and derivatives / O-glycosyl compounds / Naphthols and derivatives / Salicylic acid and derivatives / Anisoles / 1-hydroxy-2-unsubstituted benzenoids / Alkyl aryl ethers / Ynones / Oxanes / Carbonic acid diesters
show 17 more
Substituents
1,2-aminoalcohol / 1,2-diol / 1-hydroxy-2-unsubstituted benzenoid / 1-naphthalenecarboxylic acid or derivatives / 2-naphthol / Acetal / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
monosaccharide derivative, dioxolane, D-galactosaminide, naphthoate ester, cyclopentacyclononaoxirene (CHEBI:29655)
Affected organisms
Not Available

Chemical Identifiers

UNII
2SJ8J82D90
CAS number
81604-85-5
InChI Key
QZGIWPZCWHMVQL-UIYAJPBUSA-N
InChI
InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
IUPAC Name
(4S,6R,9E,11R,12R)-11-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
SMILES
[H]\C1=C2\C(=C[C@@]([H])(OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)[C@]2([H])O[C@@]2([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])NC)C#C[C@@]2(O[C@]2([H])C#C1)[C@@]1([H])COC(=O)O1

References

General References
Not Available
KEGG Compound
C12049
PubChem Compound
447545
PubChem Substance
46507609
ChemSpider
394601
ChEBI
29655
ZINC
ZINC000256319225
PDBe Ligand
CHR
PDB Entries
1nco / 1o5p

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 Solubility0.0267 mg/mLALOGPS
logP2.18ALOGPS
logP3.58Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.52Chemaxon
pKa (Strongest Basic)8.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area174.77 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity167.38 m3·mol-1Chemaxon
Polarizability67.23 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7996
Blood Brain Barrier-0.9931
Caco-2 permeable-0.6312
P-glycoprotein substrateSubstrate0.6417
P-glycoprotein inhibitor INon-inhibitor0.5095
P-glycoprotein inhibitor IINon-inhibitor0.8029
Renal organic cation transporterNon-inhibitor0.9471
CYP450 2C9 substrateNon-substrate0.7893
CYP450 2D6 substrateNon-substrate0.847
CYP450 3A4 substrateSubstrate0.6329
CYP450 1A2 substrateNon-inhibitor0.7313
CYP450 2C9 inhibitorNon-inhibitor0.6452
CYP450 2D6 inhibitorNon-inhibitor0.8516
CYP450 2C19 inhibitorNon-inhibitor0.63
CYP450 3A4 inhibitorInhibitor0.5898
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.525
Ames testNon AMES toxic0.5693
CarcinogenicityNon-carcinogens0.9278
BiodegradationNot ready biodegradable0.9936
Rat acute toxicity2.8474 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9638
hERG inhibition (predictor II)Non-inhibitor0.8354
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/MSsplash10-03di-0120259000-872dfbdb9a74cb790422
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-1520009000-8e082c08b399fc5bb1c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-2210139000-f816b8eedb5d1760ff77
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btl-2220119000-6594276829e8f984b5e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kj-0911132000-031cc7ae53e46340d760
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06sl-3620934000-dea99b1d1fb30e87c74e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.73442
predicted
DeepCCS 1.0 (2019)
[M+H]+220.3876
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.54448
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Neocarzinostatin
Kind
Protein
Organism
Streptomyces malayensis
Pharmacological action
Unknown
General Function
Dna binding
Specific Function
NCS has antibiotic activity (for Gram-positive bacteria) and antitumor activity (for certain mouse tumors). NCS binds non-covalently to a chromophore which is the cytotoxic and mutagenic component ...
Gene Name
ncsA
Uniprot ID
P0A3S0
Uniprot Name
Neocarzinostatin
Molecular Weight
11096.03 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