ID: ALA346250
Chembl Id: CHEMBL346250
PubChem CID: 44372172
Max Phase: Preclinical
Molecular Formula: C19H26N2O5S
Molecular Weight: 394.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)NCCC(C)NCC(O)c2ccc(O)c(O)c2)cc1
Standard InChI: InChI=1S/C19H26N2O5S/c1-13-3-6-16(7-4-13)27(25,26)21-10-9-14(2)20-12-19(24)15-5-8-17(22)18(23)11-15/h3-8,11,14,19-24H,9-10,12H2,1-2H3
Standard InChI Key: SMDUUUZQDPCUOE-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: 394.49 | Molecular Weight (Monoisotopic): 394.1562 | AlogP: 1.79 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.89 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.93 | CX Basic pKa: 9.67 | CX LogP: 1.13 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -0.47 |
| 1. Reitz AB, Sonveaux E, Rosenkranz RP, Verlander MS, Melmon KL, Hoffman BB, Akita Y, Castagnoli N, Goodman M.. (1985) Conjugates of catecholamines. 5. Synthesis and beta-adrenergic activity of N-(aminoalkyl)norepinephrine derivatives., 28 (5): [PMID:2859372] [10.1021/jm50001a017] |
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