N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide
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Identification
- Generic Name
- N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide
- DrugBank Accession Number
- DB01890
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 862.056
Monoisotopic: 861.519818745 - Chemical Formula
- C42H75N3O15
- Synonyms
- D-Gluconamide, N,N'-((((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)imino)di-3,1-propanediyl)bis-
- Deoxy-bigchap
- N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide
- N,N'-((((3alpha,5beta,12alpha)-3,12-Dihydroxy-24-oxocholan-24-yl)imino)di-3,1-propandiyl)bis-D-gluconamide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInsulin-like growth factor I Not Available Humans UPeroxisome proliferator-activated receptor alpha Not Available Humans - 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 dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Bile acids, alcohols and derivatives
- Direct Parent
- Dihydroxy bile acids, alcohols and derivatives
- Alternative Parents
- 3-alpha-hydroxysteroids / 12-hydroxysteroids / N-acyl amines / Monosaccharides / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Secondary alcohols / Cyclic alcohols and derivatives / Polyols / Primary alcohols show 5 more
- Substituents
- 12-hydroxysteroid / 3-alpha-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Cyclic alcohol / Dihydroxy bile acid, alcohol, or derivatives show 17 more
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8A64ND3B39
- CAS number
- 86303-23-3
- InChI Key
- OJSUWTDDXLCUFR-HGZMBBKESA-N
- InChI
- InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
- IUPAC Name
- (2R,3S,4R,5R)-N-{3-[(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-N-{3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamido]propyl}pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanamide
- SMILES
- [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446320
- PubChem Substance
- 46505499
- ChemSpider
- 393709
- ZINC
- ZINC000169615617
- PDBe Ligand
- CPQ
- PDB Entries
- 1i7g / 1imx / 2rew / 3vaf / 3vag / 3vah / 3vai / 3vaj / 3vak / 3vam … show 5 more
Clinical Trials
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 logP -4.8 Chemaxon pKa (Strongest Acidic) 11.7 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 14 Chemaxon Polar Surface Area 321.27 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 216.58 m3·mol-1 Chemaxon Polarizability 93.36 Å3 Chemaxon Number of Rings 4 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 + 0.8934 Blood Brain Barrier - 0.8453 Caco-2 permeable - 0.7845 P-glycoprotein substrate Substrate 0.8187 P-glycoprotein inhibitor I Inhibitor 0.5437 P-glycoprotein inhibitor II Inhibitor 0.6543 Renal organic cation transporter Non-inhibitor 0.8655 CYP450 2C9 substrate Non-substrate 0.7721 CYP450 2D6 substrate Non-substrate 0.745 CYP450 3A4 substrate Substrate 0.6897 CYP450 1A2 substrate Non-inhibitor 0.948 CYP450 2C9 inhibitor Non-inhibitor 0.892 CYP450 2D6 inhibitor Non-inhibitor 0.872 CYP450 2C19 inhibitor Non-inhibitor 0.8885 CYP450 3A4 inhibitor Non-inhibitor 0.627 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9198 Ames test Non AMES toxic 0.8086 Carcinogenicity Non-carcinogens 0.8608 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6603 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9854 hERG inhibition (predictor II) Non-inhibitor 0.6166
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.97176 predictedDeepCCS 1.0 (2019) [M+H]+ 228.62495 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.7818 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInsulin-like growth factor I
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Integrin binding
- Specific Function
- The insulin-like growth factors, isolated from plasma, are structurally and functionally related to insulin but have a much higher growth-promoting activity. May be a physiological regulator of [1-...
- Gene Name
- IGF1
- Uniprot ID
- P05019
- Uniprot Name
- Insulin-like growth factor I
- Molecular Weight
- 21841.02 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Vajdos FF, Ultsch M, Schaffer ML, Deshayes KD, Liu J, Skelton NJ, de Vos AM: Crystal structure of human insulin-like growth factor-1: detergent binding inhibits binding protein interactions. Biochemistry. 2001 Sep 18;40(37):11022-9. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Ligand-activated transcription factor. Key regulator of lipid metabolism. Activated by the endogenous ligand 1-palmitoyl-2-oleoyl-sn-glycerol-3-phosphocholine (16:0/18:1-GPC). Activated by oleyleth...
- Gene Name
- PPARA
- Uniprot ID
- Q07869
- Uniprot Name
- Peroxisome proliferator-activated receptor alpha
- Molecular Weight
- 52224.595 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52