ID: ALA4244692
Chembl Id: CHEMBL4244692
PubChem CID: 17185449
Max Phase: Preclinical
Molecular Formula: C14H21N3O
Molecular Weight: 247.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N1CCN(C(=O)Nc2ccccc2)CC1
Standard InChI: InChI=1S/C14H21N3O/c1-12(2)16-8-10-17(11-9-16)14(18)15-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)
Standard InChI Key: WTFVPHCRARVIJO-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: 247.34 | Molecular Weight (Monoisotopic): 247.1685 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.41 | CX Basic pKa: 7.56 | CX LogP: 1.95 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.92 |
| 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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