| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865268
Max Phase: Preclinical
Molecular Formula: C21H17F2N3O4
Molecular Weight: 413.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)C(O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)O)c1
Standard InChI: InChI=1S/C21H17F2N3O4/c1-10-4-15(26-20(28)18(27)11-5-13(22)8-14(23)6-11)2-3-16(10)12-7-17(21(29)30)19(24)25-9-12/h2-9,18,27H,1H3,(H2,24,25)(H,26,28)(H,29,30)
Standard InChI Key: GTVXRXBVDPTLON-UHFFFAOYSA-N
Associated Targets(Human)
Eukaryotic translation initiation factor 2-alpha kinase 3 635 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: 413.38 | Molecular Weight (Monoisotopic): 413.1187 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.54 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.59 | CX Basic pKa: 6.41 | CX LogP: 2.04 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.85 |
References
| 1. Calvo V, Surguladze D, Li AH, Surman MD, Malibhatla S, Bandaru M, Jonnalagadda SK, Adarasandi R, Velmala M, Singireddi DRP, Velpuri M, Nareddy BR, Sastry V, Mandati C, Guguloth R, Siddiqui S, Patil BS, Chad E, Wolfley J, Gasparek J, Feldman K, Betzenhauser M, Wiens B, Koszelak-Rosenblum M, Zhu G, Du H, Rigby AC, Mulvihill MJ.. (2021) Discovery of 2-amino-3-amido-5-aryl-pyridines as highly potent, orally bioavailable, and efficacious PERK kinase inhibitors., 43 [PMID:33895276] [10.1016/j.bmcl.2021.128058] |
Source
Source(1):