| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250202
Max Phase: Preclinical
Molecular Formula: C17H18N6O
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccnnc1)N1CCN(c2cccc3[nH]ccc23)CC1
Standard InChI: InChI=1S/C17H18N6O/c24-17(21-13-4-7-19-20-12-13)23-10-8-22(9-11-23)16-3-1-2-15-14(16)5-6-18-15/h1-7,12,18H,8-11H2,(H,19,21,24)
Standard InChI Key: CLIGZGJMVLQWDG-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: 322.37 | Molecular Weight (Monoisotopic): 322.1542 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 3.15 | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.59 |
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):