| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5289470
Max Phase: Preclinical
Molecular Formula: C18H12ClN3O6
Molecular Weight: 401.76
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1Cl
Standard InChI: InChI=1S/C18H12ClN3O6/c1-9-2-3-11(6-13(9)19)21-18(24)12(17(23)20-21)4-10-5-15-16(28-8-27-15)7-14(10)22(25)26/h2-7H,8H2,1H3,(H,20,23)/b12-4-
Standard InChI Key: RKCOYYSPCQGKNT-QCDXTXTGSA-N
Associated Targets(Human)
HEK293 82097 Activities
Cystic fibrosis transmembrane conductance regulator 2075 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 401.76 | Molecular Weight (Monoisotopic): 401.0415 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.01 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.49 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.54 |
References
| 1. Goeckeler-Fried JL, Aldrin Denny R, Joshi D, Hill C, Larsen MB, Chiang AN, Frizzell RA, Wipf P, Sorscher EJ, Brodsky JL.. (2021) Improved correction of F508del-CFTR biogenesis with a folding facilitator and an inhibitor of protein ubiquitination., 48 [PMID:34246753] [10.1016/j.bmcl.2021.128243] |
Source
Source(1):