| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335249
Max Phase: Preclinical
Molecular Formula: C16H12Br2N2O2
Molecular Weight: 424.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]ccc3c2)c1O
Standard InChI: InChI=1S/C16H12Br2N2O2/c1-22-14-7-12(17)15(18)11(16(14)21)8-20-10-2-3-13-9(6-10)4-5-19-13/h2-8,19,21H,1H3/b20-8+
Standard InChI Key: ODPRKOBQVGOMRM-DNTJNYDQSA-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: 424.09 | Molecular Weight (Monoisotopic): 421.9266 | AlogP: 5.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.32 | CX Basic pKa: 0.71 | CX LogP: 5.02 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.42 |
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):