| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798215
Max Phase: Preclinical
Molecular Formula: C28H28F2N8O3S
Molecular Weight: 594.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)Cc3ccc(C#N)cc3)c(F)c2)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
Standard InChI: InChI=1S/C28H28F2N8O3S/c1-16(2)38-26-24(14-33-28(36-26)34-21-10-20(29)12-32-13-21)35-25(27(38)39)19-7-8-23(22(30)9-19)37-42(40,41)15-18-5-3-17(11-31)4-6-18/h3-9,14,16,20-21,32,37H,10,12-13,15H2,1-2H3,(H,33,34,36)/t20-,21-/m0/s1
Standard InChI Key: MDSOQZGJTZIQCG-SFTDATJTSA-N
Associated Targets(Human)
Serine/threonine-protein kinase/endoribonuclease IRE1 1682 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: 594.65 | Molecular Weight (Monoisotopic): 594.1973 | AlogP: 3.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 154.69 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 7.74 | CX LogP: 2.08 | CX LogD: 1.82 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.28 | Np Likeness Score: -1.56 |
References
| 1. Sabnis RW. (2020) Novel Pyrido-pyrimidinones and Pteridinones as Endoribonuclease Inositol Requiring Enzyme 1 (IRE1α) Inhibitors for Treating Cancer., 11 (12.0): [PMID:33335645] [10.1021/acsmedchemlett.0c00499] |
Source
Source(1):