| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335254
Max Phase: Preclinical
Molecular Formula: C16H12Br2N2O2S
Molecular Weight: 456.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(Br)c(Br)c(/C=N/c2ccc3scnc3c2)c1O
Standard InChI: InChI=1S/C16H12Br2N2O2S/c1-2-22-13-6-11(17)15(18)10(16(13)21)7-19-9-3-4-14-12(5-9)20-8-23-14/h3-8,21H,2H2,1H3/b19-7+
Standard InChI Key: BZOMOAATOQLIJB-FBCYGCLPSA-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: 456.16 | Molecular Weight (Monoisotopic): 453.8986 | AlogP: 5.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.31 | CX Basic pKa: 2.09 | CX LogP: 5.42 | CX LogD: 5.37 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -1.15 |
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):