Deglucobalhimycin
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Deglucobalhimycin
- DrugBank Accession Number
- DB02792
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 1303.12
Monoisotopic: 1301.3722909 - Chemical Formula
- C60H65Cl2N9O20
- Synonyms
- Not Available
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- External Links
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
Property Value Source Water Solubility 0.155 mg/mL ALOGPS logP 1.62 ALOGPS logP -2.9 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 2.99 Chemaxon pKa (Strongest Basic) 9.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 17 Chemaxon Polar Surface Area 471.57 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 315.93 m3·mol-1 Chemaxon Polarizability 127.52 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.864 Blood Brain Barrier - 0.9863 Caco-2 permeable - 0.6858 P-glycoprotein substrate Substrate 0.8671 P-glycoprotein inhibitor I Non-inhibitor 0.8112 P-glycoprotein inhibitor II Non-inhibitor 0.9482 Renal organic cation transporter Non-inhibitor 0.9615 CYP450 2C9 substrate Non-substrate 0.8373 CYP450 2D6 substrate Non-substrate 0.8374 CYP450 3A4 substrate Substrate 0.6433 CYP450 1A2 substrate Non-inhibitor 0.8243 CYP450 2C9 inhibitor Non-inhibitor 0.8697 CYP450 2D6 inhibitor Non-inhibitor 0.9107 CYP450 2C19 inhibitor Non-inhibitor 0.8484 CYP450 3A4 inhibitor Non-inhibitor 0.8263 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7706 Ames test Non AMES toxic 0.6302 Carcinogenicity Non-carcinogens 0.8884 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6063 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9988 hERG inhibition (predictor II) Non-inhibitor 0.8703
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52