ID: ALA2041424
Chembl Id: CHEMBL2041424
PubChem CID: 916641
Max Phase: Preclinical
Molecular Formula: C18H20N2OS
Molecular Weight: 312.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2)cc1
Standard InChI: InChI=1S/C18H20N2OS/c1-18(2,3)14-11-9-13(10-12-14)16(21)20-17(22)19-15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,19,20,21,22)
Standard InChI Key: LAAXVMKAZUZGRS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 312.44 | Molecular Weight (Monoisotopic): 312.1296 | AlogP: 4.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.21 | CX Basic pKa: ┄ | CX LogP: 5.16 | CX LogD: 5.15 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.85 |
| 1. Burgeson JR, Moore AL, Boutilier JK, Cerruti NR, Gharaibeh DN, Lovejoy CE, Amberg SM, Hruby DE, Tyavanagimatt SR, Allen RD, Dai D.. (2012) SAR analysis of a series of acylthiourea derivatives possessing broad-spectrum antiviral activity., 22 (13): [PMID:22664128] [10.1016/j.bmcl.2012.05.035] |
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