| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757194
Max Phase: Preclinical
Molecular Formula: C33H40F2N6O4S
Molecular Weight: 654.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCN(C)[C@H]1CC[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)Cc5ccc(F)cc5)c(F)c4)c(=O)n(C(C)C)c3n2)CC1
Standard InChI: InChI=1S/C33H40F2N6O4S/c1-21(2)41-31-24(19-36-33(38-31)37-26-10-12-27(13-11-26)40(3)15-16-45-4)17-28(32(41)42)23-7-14-30(29(35)18-23)39-46(43,44)20-22-5-8-25(34)9-6-22/h5-9,14,17-19,21,26-27,39H,10-13,15-16,20H2,1-4H3,(H,36,37,38)/t26-,27-
Standard InChI Key: JBQNRMBKELRISE-MCZWQBSQSA-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: 654.78 | Molecular Weight (Monoisotopic): 654.2800 | AlogP: 5.56 | #Rotatable Bonds: 12 |
| Polar Surface Area: 118.45 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.58 | CX Basic pKa: 9.88 | CX LogP: 3.20 | CX LogD: 2.13 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.20 | Np Likeness Score: -1.67 |
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):