ID: ALA4164765
Chembl Id: CHEMBL4164765
PubChem CID: 61348594
Max Phase: Preclinical
Molecular Formula: C14H19N3O2S
Molecular Weight: 293.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCN)S(=O)(=O)c1cccc2cnccc12
Standard InChI: InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3
Standard InChI Key: KYMSHJLROPBLLU-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: 293.39 | Molecular Weight (Monoisotopic): 293.1198 | AlogP: 1.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.29 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.13 | CX LogP: 0.88 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -1.49 |
| 1. Wienen-Schmidt B, Jonker HRA, Wulsdorf T, Gerber HD, Saxena K, Kudlinzki D, Sreeramulu S, Parigi G, Luchinat C, Heine A, Schwalbe H, Klebe G.. (2018) Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding., 61 (14): [PMID:29909615] [10.1021/acs.jmedchem.8b00105] |
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