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ID: ALA1734895
Max Phase: Preclinical
Molecular Formula: C19H30N2OS
Molecular Weight: 334.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCCC1)(C2)C3
Standard InChI: InChI=1S/C19H30N2OS/c1-16-8-17(2)10-18(3,9-16)13-19(11-16,12-17)14(22)20-15(23)21-6-4-5-7-21/h4-13H2,1-3H3,(H,20,22,23)
Standard InChI Key: PNAUOKZTAPZYKL-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 |
|---|
Properties
| Molecular Weight: 334.53 | Molecular Weight (Monoisotopic): 334.2079 | AlogP: 3.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
