ID: ALA2041458
Chembl Id: CHEMBL2041458
PubChem CID: 916633
Max Phase: Preclinical
Molecular Formula: C20H24N2OS
Molecular Weight: 340.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1
Standard InChI: InChI=1S/C20H24N2OS/c1-13-10-14(2)12-17(11-13)21-19(24)22-18(23)15-6-8-16(9-7-15)20(3,4)5/h6-12H,1-5H3,(H2,21,22,23,24)
Standard InChI Key: ZGKTWKALYDGYEE-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: 340.49 | Molecular Weight (Monoisotopic): 340.1609 | AlogP: 4.73 | #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: 10.14 | CX Basic pKa: ┄ | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.80 |
| 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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