ID: ALA4243944
Chembl Id: CHEMBL4243944
PubChem CID: 145983305
Max Phase: Preclinical
Molecular Formula: C20H20N4O
Molecular Weight: 332.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)N1CCN(c2cccc3ncccc23)CC1
Standard InChI: InChI=1S/C20H20N4O/c25-20(22-16-6-2-1-3-7-16)24-14-12-23(13-15-24)19-10-4-9-18-17(19)8-5-11-21-18/h1-11H,12-15H2,(H,22,25)
Standard InChI Key: ASVFLYGSJJAYEW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 332.41 | Molecular Weight (Monoisotopic): 332.1637 | AlogP: 3.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.41 | CX Basic pKa: 5.05 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.76 |
| 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] |
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