ID: ALA3277556
Chembl Id: CHEMBL3277556
PubChem CID: 136504201
Max Phase: Preclinical
Molecular Formula: C14H15N3O2S
Molecular Weight: 289.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1[C@@H](c2ccc(C)cc2)SC[C@H]1C(=O)C=[N+]=[N-]
Standard InChI: InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)14-17(10(2)18)12(8-20-14)13(19)7-16-15/h3-7,12,14H,8H2,1-2H3/t12-,14+/m0/s1
Standard InChI Key: MORGMHPHXYKSBM-GXTWGEPZSA-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: 289.36 | Molecular Weight (Monoisotopic): 289.0885 | AlogP: 1.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.97 | CX Basic pKa: ┄ | CX LogP: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: -0.27 |
| 1. Paul B, Korytnyk W.. (1976) Cysteine derivatives with reactive groups as potential antitumor agents., 19 (8): [PMID:966244] [10.1021/jm00230a004] |
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