ID: ALA4237401
Chembl Id: CHEMBL4237401
PubChem CID: 888738
Max Phase: Preclinical
Molecular Formula: C18H21N3O2
Molecular Weight: 311.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(N2CCN(C(=O)Nc3ccccc3)CC2)c1
Standard InChI: InChI=1S/C18H21N3O2/c1-23-17-9-5-8-16(14-17)20-10-12-21(13-11-20)18(22)19-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,19,22)
Standard InChI Key: AYRVAWJAEPERNV-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: 311.39 | Molecular Weight (Monoisotopic): 311.1634 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.81 | 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: 2.38 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.95 | Np Likeness Score: -1.79 |
| 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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