ID: ALA4794523
Chembl Id: CHEMBL4794523
PubChem CID: 156705083
Max Phase: Preclinical
Molecular Formula: C30H27N3O8
Molecular Weight: 557.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)OCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
Standard InChI: InChI=1S/C30H27N3O8/c1-2-37-30(36)40-18-39-29(35)23-17-38-26-10-9-20(15-21(23)26)41-27-11-12-31-16-22(27)28(34)33-14-13-32(19-7-8-19)24-5-3-4-6-25(24)33/h3-6,9-12,15-17,19H,2,7-8,13-14,18H2,1H3
Standard InChI Key: IYSIPEAXDMBPQP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 557.56 | Molecular Weight (Monoisotopic): 557.1798 | AlogP: 5.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.64 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.59 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: -0.56 |
| 1. Han F,Ning M,Cao H,Ye Y,Feng Y,Leng Y,Shen J. (2020) Design of G-protein-coupled bile acid receptor 1 (GPBAR1, TGR5) soft drugs with reduced gallbladder-filling effects., 203 [PMID:32682201] [10.1016/j.ejmech.2020.112619] |
Source(1):
