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ID: ALA1339166
Max Phase: Preclinical
Molecular Formula: C16H22N2OS3
Molecular Weight: 354.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(C)=C(C)S/C1=C1\SC(=S)N(C2CCCCC2)C1=O
Standard InChI: InChI=1S/C16H22N2OS3/c1-4-17-10(2)11(3)21-15(17)13-14(19)18(16(20)22-13)12-8-6-5-7-9-12/h12H,4-9H2,1-3H3/b15-13-
Standard InChI Key: UDEYUPYKUREXLM-SQFISAMPSA-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 |
|---|
Properties
| Molecular Weight: 354.57 | Molecular Weight (Monoisotopic): 354.0894 | AlogP: 4.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
