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SID87550700
ID: ALA1720128
Chembl Id: CHEMBL1720128
PubChem CID: 44623834
Max Phase: Preclinical
Molecular Formula: C16H14N2O2S
Molecular Weight: 298.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C16H14N2O2S/c1-11-6-8-12(9-7-11)17-15(19)10-18-16(20)13-4-2-3-5-14(13)21-18/h2-9H,10H2,1H3,(H,17,19)
Standard InChI Key: PDBRKKNXTWJBKP-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: 298.37 | Molecular Weight (Monoisotopic): 298.0776 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.05 | CX Basic pKa: ┄ | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
