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SID85146537
ID: ALA1734616
Chembl Id: CHEMBL1734616
PubChem CID: 44142396
Max Phase: Preclinical
Molecular Formula: C22H21NO3S
Molecular Weight: 379.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CCO)cc1
Standard InChI: InChI=1S/C22H21NO3S/c1-25-18-7-4-16(5-8-18)22-19(3-2-12-24)20-15-17(6-9-21(20)27-22)23-10-13-26-14-11-23/h4-9,15,24H,10-14H2,1H3
Standard InChI Key: SPYAMUVNLRBHAR-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: 379.48 | Molecular Weight (Monoisotopic): 379.1242 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.90 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
