ID: ALA4796790
Chembl Id: CHEMBL4796790
PubChem CID: 156263371
Max Phase: Preclinical
Molecular Formula: C21H19F4N3O2
Molecular Weight: 421.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1ccc(NC(=O)NC2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1F
Standard InChI: InChI=1S/C21H19F4N3O2/c22-19-11-16(4-1-13(19)12-26)28-20(29)27-15-5-9-18(10-6-15)30-17-7-2-14(3-8-17)21(23,24)25/h1-4,7-8,11,15,18H,5-6,9-10H2,(H2,27,28,29)
Standard InChI Key: RIMYLJABYGWYJY-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 421.39 | Molecular Weight (Monoisotopic): 421.1413 | AlogP: 5.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: ┄ | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.70 |
| 1. Zhang,Q.; Du,R.; Reis Monteiro Dos Santos,GR.; Yefidoff-Freedman,R.; Bohm,A.; Halperin,J.; Chorev,M.; Aktas,BH.. (2020) New activators of eIF2α Kinase Heme-Regulated Inhibitor (HRI) with improved biophysical properties., 187 [PMID:31881453] [10.1016/j.ejmech.2019.111973] |
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