| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206257
Max Phase: Preclinical
Molecular Formula: C26H32N6O
Molecular Weight: 444.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](CO)Nc1nc(N(Cc2ccccc2)Cc2ccccc2)c2ncn(C(C)C)c2n1
Standard InChI: InChI=1S/C26H32N6O/c1-4-22(17-33)28-26-29-24(23-25(30-26)32(18-27-23)19(2)3)31(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,18-19,22,33H,4,15-17H2,1-3H3,(H,28,29,30)/t22-/m1/s1
Standard InChI Key: HRUSKTBHNPVSTC-JOCHJYFZSA-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: 444.58 | Molecular Weight (Monoisotopic): 444.2638 | AlogP: 4.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.98 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -0.63 |
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):