| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2172435
Max Phase: Preclinical
Molecular Formula: C18H14BrN3O
Molecular Weight: 368.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(c2cc3cc(Br)ccc3[nH]2)=N/C1=C\c1ccc[nH]1
Standard InChI: InChI=1S/C18H14BrN3O/c1-23-18-10-16(22-17(18)9-13-3-2-6-20-13)15-8-11-7-12(19)4-5-14(11)21-15/h2-10,20-21H,1H3/b17-9-
Standard InChI Key: WPWHOLNDAGSQAT-MFOYZWKCSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1C 687 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: 368.23 | Molecular Weight (Monoisotopic): 367.0320 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 3.92 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.45 |
References
| 1. Su JC, Chen KF, Chen WL, Liu CY, Huang JW, Tai WT, Chen PJ, Kim I, Shiau CW.. (2012) Synthesis and biological activity of obatoclax derivatives as novel and potent SHP-1 agonists., 56 [PMID:22982119] [10.1016/j.ejmech.2012.08.024] |
Source
Source(1):