ID: ALA4247855
Chembl Id: CHEMBL4247855
PubChem CID: 145984079
Max Phase: Preclinical
Molecular Formula: C18H19N5O
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ncc23)CC1
Standard InChI: InChI=1S/C18H19N5O/c24-18(20-14-5-2-1-3-6-14)23-11-9-22(10-12-23)17-8-4-7-16-15(17)13-19-21-16/h1-8,13H,9-12H2,(H,19,21)(H,20,24)
Standard InChI Key: ZRLSUSMXWNMBOW-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: 321.38 | Molecular Weight (Monoisotopic): 321.1590 | AlogP: 2.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.35 | CX Basic pKa: 2.59 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -2.05 |
| 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] |
Source(1):
