| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447797
Max Phase: Preclinical
Molecular Formula: C24H20ClFN2O3
Molecular Weight: 438.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC
Standard InChI: InChI=1S/C24H20ClFN2O3/c1-29-23-12-18-20(8-9-27-21(18)13-24(23)30-2)28-17-6-7-22(19(25)11-17)31-14-15-4-3-5-16(26)10-15/h3-13H,14H2,1-2H3,(H,27,28)
Standard InChI Key: ZVEOYXBOCQWWQG-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NME2 Tbio Nucleoside diphosphate kinase 2 (168 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 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: 438.89 | Molecular Weight (Monoisotopic): 438.1146 | AlogP: 6.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 5.57 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.29 |
References
| 1. Asquith CRM, Fleck N, Torrice CD, Crona DJ, Grundner C, Zuercher WJ.. (2019) Anti-tubercular activity of novel 4-anilinoquinolines and 4-anilinoquinazolines., 29 (18): [PMID:31378571] [10.1016/j.bmcl.2019.07.012] |
| 2. Asquith CRM, Naegeli KM, East MP, Laitinen T, Havener TM, Wells CI, Johnson GL, Drewry DH, Zuercher WJ, Morris DC.. (2019) Design of a Cyclin G Associated Kinase (GAK)/Epidermal Growth Factor Receptor (EGFR) Inhibitor Set to Interrogate the Relationship of EGFR and GAK in Chordoma., 62 (9): [PMID:30973735] [10.1021/acs.jmedchem.9b00350] |
Source
Source(1):