ID: ALA582038
Chembl Id: CHEMBL582038
PubChem CID: 44532315
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(1): TCMDC-138292
Canonical SMILES: Oc1cccc(Nc2ccnc3cc(-c4ccncc4)ccc23)c1
Standard InChI: InChI=1S/C20H15N3O/c24-17-3-1-2-16(13-17)23-19-8-11-22-20-12-15(4-5-18(19)20)14-6-9-21-10-7-14/h1-13,24H,(H,22,23)
Standard InChI Key: VBAYIVBRKSERFP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 4.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.70 | CX Basic pKa: 7.12 | CX LogP: 3.70 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.67 |
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
| 2. Platzer C, Najjar A, Rohe A, Erdmann F, Sippl W, Schmidt M.. (2018) Identification of PKMYT1 inhibitors by screening the GSK published protein kinase inhibitor set I and II., 26 (14): [PMID:29941193] [10.1016/j.bmc.2018.06.027] |
| 3. Najjar A, Platzer C, Luft A, Aßmann CA, Elghazawy NH, Erdmann F, Sippl W, Schmidt M.. (2019) Computer-aided design, synthesis and biological characterization of novel inhibitors for PKMYT1., 161 [PMID:30388464] [10.1016/j.ejmech.2018.10.050] |
Source(2):
