Muricholate

ID: ALA2074894

PubChem CID: 70691029

Max Phase: Preclinical

Molecular Formula: C24H40O5

Molecular Weight: 408.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: Muricholate | muricholate|CHEMBL2074894

Canonical SMILES:  C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3C(O)C(O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15?,16+,17+,18?,20+,21?,22?,23-,24-/m1/s1

Standard InChI Key:  DKPMWHFRUGMUKF-UHNJNHTRSA-N

Molfile:  

     RDKit          2D

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    5.1563   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -7.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -8.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8707   -8.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8607   -5.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9226   -4.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775   -3.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746   -5.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141   -5.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997   -7.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142   -8.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -8.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142   -9.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852  -10.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -9.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 17 18  1  0
 18 19  1  6
 18 20  1  0
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 22 24  2  0
 13 25  1  1
  8 26  1  1
 14 27  1  6
  7 28  1  6
  1 29  1  1
  9 30  1  0
 10 31  1  0
  4 32  1  6
M  END

Alternative Forms

  1. Parent:

    ALA2074894

    MURICHOLATE

Associated Targets(non-human)

Slc10a1 Bile acid transporter (65 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slco1a1 Solute carrier organic anion transporter family member 1A1 (265 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 408.58Molecular Weight (Monoisotopic): 408.2876AlogP: 3.45#Rotatable Bonds: 4
Polar Surface Area: 97.99Molecular Species: ACIDHBA: 4HBD: 4
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 4.60CX Basic pKa: CX LogP: 2.72CX LogD: -0.01
Aromatic Rings: Heavy Atoms: 29QED Weighted: 0.57Np Likeness Score: 2.41

References

1. Hata S, Wang P, Eftychiou N, Ananthanarayanan M, Batta A, Salen G, Pang KS, Wolkoff AW..  (2003)  Substrate specificities of rat oatp1 and ntcp: implications for hepatic organic anion uptake.,  285  (1): [PMID:12842829] [10.1152/ajpgi.00352.2002]