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SID856603
ID: ALA1490993
Chembl Id: CHEMBL1490993
PubChem CID: 657960
Max Phase: Preclinical
Molecular Formula: C16H21N3OS
Molecular Weight: 303.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
Standard InChI: InChI=1S/C16H21N3OS/c1-2-21-16-14(11-17)12-5-3-4-6-13(12)15(18-16)19-7-9-20-10-8-19/h2-10H2,1H3
Standard InChI Key: LBUHCSVNJBTURK-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: 303.43 | Molecular Weight (Monoisotopic): 303.1405 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.45 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
