| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206256
Max Phase: Preclinical
Molecular Formula: C15H9BrN2O
Molecular Weight: 313.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2ccccc2c2[nH]c3ccc(Br)cc3c12
Standard InChI: InChI=1S/C15H9BrN2O/c16-8-5-6-12-10(7-8)13-14(17-12)9-3-1-2-4-11(9)18-15(13)19/h1-7,17H,(H,18,19)
Standard InChI Key: ZWWRJWQIUDVSKA-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated N-type calcium channel alpha-1B subunit 743 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: 313.15 | Molecular Weight (Monoisotopic): 311.9898 | AlogP: 3.93 | #Rotatable Bonds: 0 |
| Polar Surface Area: 48.65 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.75 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: -0.22 |
References
| 1. Liang M, Tarr TB, Bravo-Altamirano K, Valdomir G, Rensch G, Swanson L, DeStefino NR, Mazzarisi CM, Olszewski RA, Wilson GM, Meriney SD, Wipf P.. (2012) Synthesis and biological evaluation of a selective N- and p/q-type calcium channel agonist., 3 (12): [PMID:24936234] [10.1021/ml3002083] |
Source
Source(1):