| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3728063
Max Phase: Preclinical
Molecular Formula: C23H21N5O2
Molecular Weight: 399.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(-c2cn3c(-c4ccc(C(=O)N(C)C)cc4)cnc3cn2)c1
Standard InChI: InChI=1S/C23H21N5O2/c1-15(29)26-19-6-4-5-18(11-19)20-14-28-21(12-25-22(28)13-24-20)16-7-9-17(10-8-16)23(30)27(2)3/h4-14H,1-3H3,(H,26,29)
Standard InChI Key: LGRUAUDQUJCOMN-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: 399.45 | Molecular Weight (Monoisotopic): 399.1695 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.11 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.63 |
References
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source
Source(1):