ID: ALA5288219
Chembl Id: CHEMBL5288219
Max Phase: Preclinical
Molecular Formula: C20H13N3O5
Molecular Weight: 375.34
Associated Items:
Canonical SMILES: Nc1cccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)c1
Standard InChI: InChI=1S/C20H13N3O5/c21-12-3-1-2-11(8-12)18-6-7-19(28-18)17-10-15(20(24)25)14-9-13(23(26)27)4-5-16(14)22-17/h1-10H,21H2,(H,24,25)
Standard InChI Key: ZMTMFWBBSCMDOU-UHFFFAOYSA-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: | 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: 375.34 | Molecular Weight (Monoisotopic): 375.0855 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.49 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.22 | CX Basic pKa: 3.87 | CX LogP: 2.80 | CX LogD: 0.19 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: -1.15 |
| 1. Zerio CJ, Cunningham TA, Tulino AS, Alimusa EA, Buckley TM, Moore KT, Dodson M, Wilson NC, Ambrose AJ, Shi T, Sivinski J, Essegian DJ, Zhang DD, Schürer SC, Schatz JH, Chapman E.. (2021) Discovery of an eIF4A Inhibitor with a Novel Mechanism of Action., 64 (21.0): [PMID:34676755] [10.1021/acs.jmedchem.1c01014] |
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