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SID49670910
ID: ALA1572009
Chembl Id: CHEMBL1572009
PubChem CID: 4083983
Max Phase: Preclinical
Molecular Formula: C18H17NO3S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2
Standard InChI: InChI=1S/C18H17NO3S/c1-3-19-14-11-12(18(21)22-4-2)9-10-16(14)23-15-8-6-5-7-13(15)17(19)20/h5-11H,3-4H2,1-2H3
Standard InChI Key: LPTZVQOBCWXUPO-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 327.41 | Molecular Weight (Monoisotopic): 327.0929 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
