| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3730393
Max Phase: Preclinical
Molecular Formula: C29H32N6O
Molecular Weight: 480.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCN(c2ccc(-c3cn4c(-c5ccc(C(=O)NC6CC6)cc5)cnc4cn3)cc2)CC1
Standard InChI: InChI=1S/C29H32N6O/c1-20(2)33-13-15-34(16-14-33)25-11-7-21(8-12-25)26-19-35-27(17-31-28(35)18-30-26)22-3-5-23(6-4-22)29(36)32-24-9-10-24/h3-8,11-12,17-20,24H,9-10,13-16H2,1-2H3,(H,32,36)
Standard InChI Key: INTJGHUSNHHTMM-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-TC6 562 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: 480.62 | Molecular Weight (Monoisotopic): 480.2638 | AlogP: 4.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 3.41 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.49 |
References
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source
Source(1):