ID: ALA4238525
Chembl Id: CHEMBL4238525
PubChem CID: 19057623
Max Phase: Preclinical
Molecular Formula: C13H17N3O2
Molecular Weight: 247.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1
Standard InChI: InChI=1S/C13H17N3O2/c1-11(17)15-7-9-16(10-8-15)13(18)14-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,14,18)
Standard InChI Key: CTYHYZJMIKQLAD-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: 247.30 | Molecular Weight (Monoisotopic): 247.1321 | AlogP: 1.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.41 | CX Basic pKa: ┄ | CX LogP: 0.40 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -1.60 |
| 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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