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SID24782501
ID: ALA1405838
Chembl Id: CHEMBL1405838
PubChem CID: 16187882
Max Phase: Preclinical
Molecular Formula: C19H19N3O2S
Molecular Weight: 353.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCn1c(=O)cc(SCC(=O)Nc2ccc(C)cn2)c2ccccc21
Standard InChI: InChI=1S/C19H19N3O2S/c1-3-22-15-7-5-4-6-14(15)16(10-19(22)24)25-12-18(23)21-17-9-8-13(2)11-20-17/h4-11H,3,12H2,1-2H3,(H,20,21,23)
Standard InChI Key: PRFVIZGKJXBZKU-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: 353.45 | Molecular Weight (Monoisotopic): 353.1198 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.02 | CX Basic pKa: 4.46 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -2.03 |
References
| 1. PubChem BioAssay data set, |
