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SID17431822
ID: ALA1349022
Chembl Id: CHEMBL1349022
PubChem CID: 629758
Max Phase: Preclinical
Molecular Formula: C19H19NO2S
Molecular Weight: 325.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C
Standard InChI: InChI=1S/C19H19NO2S/c1-3-22-18(21)13-17-19(23-14-9-5-4-6-10-14)15-11-7-8-12-16(15)20(17)2/h4-12H,3,13H2,1-2H3
Standard InChI Key: HJUQEHMVHMIPBW-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: 325.43 | Molecular Weight (Monoisotopic): 325.1136 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
