| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456642
Max Phase: Preclinical
Molecular Formula: C22H26N4O2
Molecular Weight: 378.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CCCCC3CO)nc3ccccc23)cc1
Standard InChI: InChI=1S/C22H26N4O2/c1-28-18-11-9-16(10-12-18)14-23-21-19-7-2-3-8-20(19)24-22(25-21)26-13-5-4-6-17(26)15-27/h2-3,7-12,17,27H,4-6,13-15H2,1H3,(H,23,24,25)
Standard InChI Key: LIVKGIJCKAQZRN-UHFFFAOYSA-N
Associated Targets(non-human)
Eukaryotic translation initiation factor 2-alpha kinase 3 10 Activities
Cyclic AMP-dependent transcription factor ATF-6 alpha 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
INS1 2867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-TC6 562 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 378.48 | Molecular Weight (Monoisotopic): 378.2056 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 4.07 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -0.86 |
References
| 1. Duan H, Lee JW, Moon SW, Arora D, Li Y, Lim HY, Wang W.. (2016) Discovery, Synthesis, and Evaluation of 2,4-Diaminoquinazolines as a Novel Class of Pancreatic β-Cell-Protective Agents against Endoplasmic Reticulum (ER) Stress., 59 (17): [PMID:27505441] [10.1021/acs.jmedchem.6b00041] |
Source
Source(1):