ID: ALA3609530
Chembl Id: CHEMBL3609530
PubChem CID: 754254
Max Phase: Preclinical
Molecular Formula: C17H22N2OS2
Molecular Weight: 334.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccccc2CN1CCSC(=S)N1CCCCCC1
Standard InChI: InChI=1S/C17H22N2OS2/c20-16-15-8-4-3-7-14(15)13-19(16)11-12-22-17(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-13H2
Standard InChI Key: WEHDTZJWYLEHTE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.51 | Molecular Weight (Monoisotopic): 334.1174 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.88 |
| 1. 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] |
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