ID: ALA2041666
Chembl Id: CHEMBL2041666
PubChem CID: 53372692
Max Phase: Preclinical
Molecular Formula: C26H27ClN4O2S
Molecular Weight: 495.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=N)c1ccccc1Cl
Standard InChI: InChI=1S/C26H27ClN4O2S/c1-26(2,3)17-11-9-16(10-12-17)24(32)31-25(34)29-18-13-14-21(22(15-18)33-4)30-23(28)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H2,28,30)(H2,29,31,32,34)
Standard InChI Key: UJYRYZMAHPZNSG-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 495.05 | Molecular Weight (Monoisotopic): 494.1543 | AlogP: 6.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 6.42 | CX LogP: 6.71 | CX LogD: 6.66 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.19 | Np Likeness Score: -1.70 |
| 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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