ID: ALA4577543
Max Phase: Preclinical
Molecular Formula: C23H20N2O3S
Molecular Weight: 404.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3/SC(=O)NC3=O)c3cccc1c32
Standard InChI: InChI=1S/C23H20N2O3S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(27)25(22)17(14)15)18-19(26)24-21(28)29-18/h4-11H,12H2,1-3H3,(H,24,26,28)/b18-16+
Standard InChI Key: XPDOZIMLSNOJSI-FBMGVBCBSA-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: Unknown | 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: 404.49 | Molecular Weight (Monoisotopic): 404.1195 | AlogP: 4.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.48 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.16 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -0.32 |
| 1. (2013) Galactokinase inhibitors, |
Source(1):
