ID: ALA4250000
Chembl Id: CHEMBL4250000
PubChem CID: 145983149
Max Phase: Preclinical
Molecular Formula: C20H22N4O
Molecular Weight: 334.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)c2cc[nH]c2c1
Standard InChI: InChI=1S/C20H22N4O/c1-15-13-18-17(7-8-21-18)19(14-15)23-9-11-24(12-10-23)20(25)22-16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
Standard InChI Key: QHSIBMLGDQJSCR-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: 334.42 | Molecular Weight (Monoisotopic): 334.1794 | AlogP: 3.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.37 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.41 | CX Basic pKa: 3.12 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.53 |
| 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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