ID: ALA4794075
Chembl Id: CHEMBL4794075
PubChem CID: 132492942
Max Phase: Preclinical
Molecular Formula: C28H48O3
Molecular Weight: 432.69
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C28H48O3/c1-18(6-11-25(29)30)22-9-10-23-21-8-7-20-16-19(17-26(2,3)31)12-14-27(20,4)24(21)13-15-28(22,23)5/h18-24,31H,6-17H2,1-5H3,(H,29,30)/t18-,19+,20-,21+,22-,23+,24+,27+,28-/m1/s1
Standard InChI Key: YEJWIEPCSOSHIJ-WDGWKBJASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 432.69 | Molecular Weight (Monoisotopic): 432.3603 | AlogP: 6.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.79 | CX Basic pKa: ┄ | CX LogP: 6.40 | CX LogD: 3.84 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: 2.08 |
| 1. Sasaki H,Masuno H,Kawasaki H,Yoshihara A,Numoto N,Ito N,Ishida H,Yamamoto K,Hirata N,Kanda Y,Kawachi E,Kagechika H,Tanatani A. (2021) Lithocholic Acid Derivatives as Potent Vitamin D Receptor Agonists., 64 (1.0): [PMID:33369416] [10.1021/acs.jmedchem.0c01420] |
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