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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:
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
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-3.2040 -0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 -1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 -2.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 1.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 -0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 -1.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 0.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -1.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9349 -2.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 12 1 0
2 3 1 0
3 4 1 6
3 5 1 0
6 5 1 0
6 7 1 0
12 6 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
10 17 1 0
12 11 1 0
11 13 1 0
12 22 1 1
13 14 1 0
14 15 1 6
14 16 1 0
16 17 1 0
16 20 1 0
16 21 1 1
17 18 1 0
18 19 1 0
19 20 1 0
20 23 1 0
23 24 1 6
23 25 1 0
25 26 1 0
26 27 1 0
26 28 2 0
20 29 1 6
17 30 1 6
11 31 1 6
10 32 1 1
6 33 1 1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 394.55Molecular Weight (Monoisotopic): 394.2719AlogP: 3.06#Rotatable Bonds: 3Polar 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: -0.84Aromatic 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 ]