| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576457
Max Phase: Preclinical
Molecular Formula: C21H22ClN7O
Molecular Weight: 423.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
Standard InChI: InChI=1S/C21H22ClN7O/c1-12(30)25-15-3-5-16(6-4-15)26-18-9-20(22)28-29-19(11-23-21(18)29)13-2-7-17-14(8-13)10-24-27-17/h2,7-11,15-16,26H,3-6H2,1H3,(H,24,27)(H,25,30)/t15-,16-
Standard InChI Key: IFDGNKABCXNEJL-WKILWMFISA-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: 423.91 | Molecular Weight (Monoisotopic): 423.1574 | AlogP: 3.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 3.34 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.40 |
References
| 1. Colombano G, Caldwell JJ, Matthews TP, Bhatia C, Joshi A, McHardy T, Mok NY, Newbatt Y, Pickard L, Strover J, Hedayat S, Walton MI, Myers SM, Jones AM, Saville H, McAndrew C, Burke R, Eccles SA, Davies FE, Bayliss R, Collins I.. (2019) Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1α Kinase-Endoribonuclease., 62 (5): [PMID:30779566] [10.1021/acs.jmedchem.8b01721] |
Source
Source(1):