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SID847571
ID: ALA1510658
Chembl Id: CHEMBL1510658
PubChem CID: 649976
Max Phase: Preclinical
Molecular Formula: C18H16N2O3S
Molecular Weight: 340.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)N(c1cccc(C)c1)C1SC(=O)N(c2ccccc2)C1=O
Standard InChI: InChI=1S/C18H16N2O3S/c1-12-7-6-10-15(11-12)19(13(2)21)17-16(22)20(18(23)24-17)14-8-4-3-5-9-14/h3-11,17H,1-2H3
Standard InChI Key: NELKCNYFCQOAKP-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-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: 340.40 | Molecular Weight (Monoisotopic): 340.0882 | AlogP: 3.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.06 | CX Basic pKa: ┄ | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -1.24 |
References
| 1. PubChem BioAssay data set, |
