| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790916
Max Phase: Preclinical
Molecular Formula: C29H30F4N6O4S
Molecular Weight: 634.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(CS(=O)(=O)Nc2c(F)cc(-c3cc4cnc(N[C@@H]5CNC[C@@H](F)C5)nc4n(C(C)C)c3=O)c(F)c2F)c1
Standard InChI: InChI=1S/C29H30F4N6O4S/c1-15(2)39-27-17(11-35-29(37-27)36-19-9-18(30)12-34-13-19)8-22(28(39)40)21-10-23(31)26(25(33)24(21)32)38-44(41,42)14-16-5-4-6-20(7-16)43-3/h4-8,10-11,15,18-19,34,38H,9,12-14H2,1-3H3,(H,35,36,37)/t18-,19-/m0/s1
Standard InChI Key: IQSDAEFMBLKJHB-OALUTQOASA-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: 634.66 | Molecular Weight (Monoisotopic): 634.1985 | AlogP: 4.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 127.24 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.84 | CX Basic pKa: 7.82 | CX LogP: 2.80 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: -1.17 |
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):