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SID17508831
ID: ALA1548385
Chembl Id: CHEMBL1548385
PubChem CID: 594742
Max Phase: Preclinical
Molecular Formula: C15H18N2O2S2
Molecular Weight: 322.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1c2ccccc2CN1CCSC(=S)N1CCOCC1
Standard InChI: InChI=1S/C15H18N2O2S2/c18-14-13-4-2-1-3-12(13)11-17(14)7-10-21-15(20)16-5-8-19-9-6-16/h1-4H,5-11H2
Standard InChI Key: GFUFXWLTJNTOFQ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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: 322.46 | Molecular Weight (Monoisotopic): 322.0810 | AlogP: 1.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
| 2. Guo S, Huang W, Zhang J, Wang Y.. (2015) Novel inhibitor against Malassezia globosa LIP1 (SMG1), a potential anti-dandruff target., 25 (17): [PMID:26199121] [10.1016/j.bmcl.2015.07.005] |
