| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335242
Max Phase: Preclinical
Molecular Formula: C15H12BrN3O3
Molecular Weight: 362.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
Standard InChI: InChI=1S/C15H12BrN3O3/c1-22-13-5-3-10(16)9(14(13)20)7-17-8-2-4-11-12(6-8)19-15(21)18-11/h2-7,20H,1H3,(H2,18,19,21)/b17-7+
Standard InChI Key: LUTIFBBSUONQTK-REZTVBANSA-N
Associated Targets(Human)
Tyrosine-protein kinase BRK 2605 Activities
Molecule Features
| 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 |
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: 362.18 | Molecular Weight (Monoisotopic): 361.0062 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 0.93 | CX LogP: 3.33 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.72 |
References
| 1. Shim HJ, Yang HR, Kim HIe, Kang SA, No KT, Jung YH, Lee ST.. (2014) Discovery of (E)-5-(benzylideneamino)-1H-benzo[d]imidazol-2(3H)-one derivatives as inhibitors for PTK6., 24 (19): [PMID:25205190] [10.1016/j.bmcl.2014.08.036] |
Source
Source(1):