| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799906
Max Phase: Preclinical
Molecular Formula: C27H17BrN2O6S
Molecular Weight: 577.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)C1c1ccc(-c2nccs2)cc1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C27H17BrN2O6S/c28-17-7-5-15(6-8-17)23(32)21-22(14-1-3-16(4-2-14)25-29-11-12-37-25)30(26(34)24(21)33)18-9-10-20(31)19(13-18)27(35)36/h1-13,22,31,33H,(H,35,36)
Standard InChI Key: QXDSUYVYKQGWBY-UHFFFAOYSA-N
Associated Targets(Human)
Protein lin-28 homolog A 23 Activities
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 577.41 | Molecular Weight (Monoisotopic): 575.9991 | AlogP: 5.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.03 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.31 | CX Basic pKa: 2.91 | CX LogP: 4.71 | CX LogD: 1.68 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -1.18 |
References
| 1. Borgelt L,Li F,Hommen P,Lampe P,Hwang J,Goebel GL,Sievers S,Wu P. (2021) Trisubstituted Pyrrolinones as Small-Molecule Inhibitors Disrupting the Protein-RNA Interaction of LIN28 and Let-7., 12 (6.0): [PMID:34136077] [10.1021/acsmedchemlett.0c00546] |
Source
Source(1):