| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335243
Max Phase: Preclinical
Molecular Formula: C14H8Br3N3O2
Molecular Weight: 489.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2ccc(/N=C/c3c(O)c(Br)cc(Br)c3Br)cc2[nH]1
Standard InChI: InChI=1S/C14H8Br3N3O2/c15-8-4-9(16)13(21)7(12(8)17)5-18-6-1-2-10-11(3-6)20-14(22)19-10/h1-5,21H,(H2,19,20,22)/b18-5+
Standard InChI Key: AJGFBSNJLSZAOI-BLLMUTORSA-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: 489.95 | Molecular Weight (Monoisotopic): 486.8167 | AlogP: 4.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.24 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.48 | CX Basic pKa: 0.68 | CX LogP: 5.02 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.36 | 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):