| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335241
Max Phase: Preclinical
Molecular Formula: C14H10BrN3O2
Molecular Weight: 332.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2ccc(/N=C/c3c(O)cccc3Br)cc2[nH]1
Standard InChI: InChI=1S/C14H10BrN3O2/c15-10-2-1-3-13(19)9(10)7-16-8-4-5-11-12(6-8)18-14(20)17-11/h1-7,19H,(H2,17,18,20)/b16-7+
Standard InChI Key: LSPGVPJYVLVLRJ-FRKPEAEDSA-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: 332.16 | Molecular Weight (Monoisotopic): 330.9956 | AlogP: 3.07 | #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: 8.26 | CX Basic pKa: 1.12 | CX LogP: 3.48 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -0.92 |
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):