| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287468
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Associated Items:
Representations
Canonical SMILES: OCCn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1
Standard InChI: InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18-
Standard InChI Key: DEZZLWQELQORIU-PYCFMQQDSA-N
Associated Targets(Human)
Serine/threonine-protein kinase B-raf 11587 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: 3.76 | CX LogP: 2.05 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.71 |
References
| 1. Chavda J, Bhatt H.. (2020) Systemic review on B-RafV600E mutation as potential therapeutic target for the treatment of cancer., 206 [PMID:32798788] [10.1016/j.ejmech.2020.112675] |
Source
Source(1):