| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335238
Max Phase: Preclinical
Molecular Formula: C14H9Br2N3O2
Molecular Weight: 411.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2[nH]1
Standard InChI: InChI=1S/C14H9Br2N3O2/c15-8-3-7(13(20)10(16)4-8)6-17-9-1-2-11-12(5-9)19-14(21)18-11/h1-6,20H,(H2,18,19,21)/b17-6+
Standard InChI Key: YMLXBLPLTAZQBK-UBKPWBPPSA-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: 411.05 | Molecular Weight (Monoisotopic): 408.9062 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.05 | CX Basic pKa: 1.08 | CX LogP: 4.25 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.16 |
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):