NAV

10-decarboxymethylaclacinomycin A

Identification

Generic Name
10-decarboxymethylaclacinomycin A
DrugBank Accession Number
DB01806
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 753.8318
Monoisotopic: 753.336040723
Chemical Formula
C40H51NO13
Synonyms
  • DCMAA
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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
URdmCNot AvailableStreptomyces purpurascens
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OXPCRXLITLBLEY-ZVNFQBCFSA-N
InChI
InChI=1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31-,38-,39+,40+/m1/s1
IUPAC Name
(8S,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2R,4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2C1)C(=O)C1=C(C(O)=CC=C1)C3=O

References

General References
Not Available
PubChem Compound
49866627
PubChem Substance
46506454
ChemSpider
25057101
ZINC
ZINC000098208657
PDBe Ligand
AKA
PDB Entries
1q0z

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 Solubility0.134 mg/mLALOGPS
logP2.94ALOGPS
logP4.23Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.63Chemaxon
pKa (Strongest Basic)9.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area190.75 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity193.01 m3·mol-1Chemaxon
Polarizability81.18 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5968
Blood Brain Barrier-0.9659
Caco-2 permeable-0.6039
P-glycoprotein substrateSubstrate0.8372
P-glycoprotein inhibitor IInhibitor0.7414
P-glycoprotein inhibitor IIInhibitor0.6315
Renal organic cation transporterNon-inhibitor0.8452
CYP450 2C9 substrateNon-substrate0.7314
CYP450 2D6 substrateNon-substrate0.8561
CYP450 3A4 substrateSubstrate0.6982
CYP450 1A2 substrateNon-inhibitor0.6122
CYP450 2C9 inhibitorNon-inhibitor0.8538
CYP450 2D6 inhibitorNon-inhibitor0.8179
CYP450 2C19 inhibitorNon-inhibitor0.8278
CYP450 3A4 inhibitorNon-inhibitor0.7552
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8501
Ames testAMES toxic0.9107
CarcinogenicityNon-carcinogens0.9095
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity4.1111 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9451
hERG inhibition (predictor II)Non-inhibitor0.7751
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/MSsplash10-000i-0204201900-916f7762f45920159365
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uki-0219206300-33e498fb84e70334ddcc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bi-0412309400-0250410a03f6b98564fa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0509001200-d2901450ca218ee93a3f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2901204700-35bc8d7f55d1b5496818
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0109211400-edc3afeda70710fb95bb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-246.62062
predicted
DeepCCS 1.0 (2019)
[M+H]+248.47978
predicted
DeepCCS 1.0 (2019)
[M+Na]+254.6733
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. RdmC
Kind
Protein
Organism
Streptomyces purpurascens
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
rdmC
Uniprot ID
Q54528
Uniprot Name
Aclacinomycin methylesterase RdmC
Molecular Weight
31791.565 Da

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