ID: ALA2041665
Chembl Id: CHEMBL2041665
PubChem CID: 70686100
Max Phase: Preclinical
Molecular Formula: C26H28ClN3O2S
Molecular Weight: 482.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NCc1ccccc1Cl
Standard InChI: InChI=1S/C26H28ClN3O2S/c1-26(2,3)19-11-9-17(10-12-19)24(31)30-25(33)29-20-13-14-22(23(15-20)32-4)28-16-18-7-5-6-8-21(18)27/h5-15,28H,16H2,1-4H3,(H2,29,30,31,33)
Standard InChI Key: UBKOQYXNXAXUFC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 482.05 | Molecular Weight (Monoisotopic): 481.1591 | AlogP: 6.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.14 | CX Basic pKa: 4.30 | CX LogP: 6.80 | CX LogD: 6.80 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -2.02 |
| 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] |
Source(1):
