ID: ALA4281262
Chembl Id: CHEMBL4281262
PubChem CID: 145981975
Max Phase: Preclinical
Molecular Formula: C18H21NO9
Molecular Weight: 395.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\CO)CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H21NO9/c19-7-10(5-6-20)8-27-18-16(24)15(23)14(22)13(28-18)9-26-17(25)11-1-3-12(21)4-2-11/h1-5,13-16,18,20-24H,6,8-9H2/b10-5+/t13-,14-,15+,16-,18-/m1/s1
Standard InChI Key: BFPWXGLRLABHOJ-GABSDJRCSA-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: Small molecule | 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 |
|---|
| Molecular Weight: 395.36 | Molecular Weight (Monoisotopic): 395.1216 | AlogP: -1.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.70 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.50 | CX Basic pKa: ┄ | CX LogP: -0.60 | CX LogD: -0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: 1.57 |
| 1. Zhou B, Wang Y, Zhang C, Yang G, Zhang F, Yu B, Chai C, Cao Z.. (2018) Ribemansides A and B, TRPC6 Inhibitors from Ribes manshuricum That Suppress TGF-β1-Induced Fibrogenesis in HK-2 Cells., 81 (4): [PMID:29469570] [10.1021/acs.jnatprod.7b01037] |
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