| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248831
Max Phase: Preclinical
Molecular Formula: C20H22N4O
Molecular Weight: 334.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1
Standard InChI: InChI=1S/C20H22N4O/c1-15-5-7-16(8-6-15)22-20(25)24-13-11-23(12-14-24)19-4-2-3-18-17(19)9-10-21-18/h2-10,21H,11-14H2,1H3,(H,22,25)
Standard InChI Key: FXOCYCORXBILRU-UHFFFAOYSA-N
Associated Targets(Human)
Aspartate aminotransferase, cytoplasmic 118 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: 334.42 | Molecular Weight (Monoisotopic): 334.1794 | AlogP: 3.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.37 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 2.98 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.54 |
References
| 1. Anglin J, Zavareh RB, Sander PN, Haldar D, Mullarky E, Cantley LC, Kimmelman AC, Lyssiotis CA, Lairson LL.. (2018) Discovery and optimization of aspartate aminotransferase 1 inhibitors to target redox balance in pancreatic ductal adenocarcinoma., 28 (16): [PMID:29731362] [10.1016/j.bmcl.2018.04.061] |
Source
Source(1):