ID: ALA4243606
Chembl Id: CHEMBL4243606
PubChem CID: 851835
Max Phase: Preclinical
Molecular Formula: C13H19N3O
Molecular Weight: 233.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(C(=O)Nc2ccccc2)CC1
Standard InChI: InChI=1S/C13H19N3O/c1-2-15-8-10-16(11-9-15)13(17)14-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)
Standard InChI Key: KAXTVNFTSVCRDQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 233.32 | Molecular Weight (Monoisotopic): 233.1528 | AlogP: 1.86 | #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: 7.28 | CX LogP: 1.53 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -2.04 |
| 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] |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library, [10.6019/CHEMBL4513160] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
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