23-Nor-cholate

ID: ALA2074915

Cas Number: 60696-62-0

PubChem CID: 158738

Max Phase: Preclinical

Molecular Formula: C23H38O5

Molecular Weight: 394.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Standard InChI:  InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1

Standard InChI Key:  SHUYNJFEXPRUGR-RTCCEZQESA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA2074915

    Norcholic acid

Associated Targets(Human)

HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

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: 394.55Molecular Weight (Monoisotopic): 394.2719AlogP: 3.06#Rotatable Bonds: 3
Polar Surface Area: 97.99Molecular Species: ACIDHBA: 4HBD: 4
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 4.42CX Basic pKa: CX LogP: 2.04CX LogD: -0.84
Aromatic Rings: Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: 2.81

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]
2. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]