ID: ALA1725082
Chembl Id: CHEMBL1725082
PubChem CID: 16189290
Max Phase: Preclinical
Molecular Formula: C12H17N3O3S
Molecular Weight: 283.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1
Standard InChI: InChI=1S/C12H17N3O3S/c1-19(17,18)15-9-7-14(8-10-15)12(16)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,16)
Standard InChI Key: NCKXLZQKJBRWAO-UHFFFAOYSA-N
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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: 283.35 | Molecular Weight (Monoisotopic): 283.0991 | AlogP: 0.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.41 | CX Basic pKa: ┄ | CX LogP: -0.11 | CX LogD: -0.11 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -2.18 |
| 1. PubChem BioAssay data set, |
| 2. 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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