ID: ALA2041644
Chembl Id: CHEMBL2041644
PubChem CID: 4594268
Max Phase: Preclinical
Molecular Formula: C24H31N3OS
Molecular Weight: 409.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1
Standard InChI: InChI=1S/C24H31N3OS/c1-24(2,3)20-11-9-19(10-12-20)22(28)26-23(29)25-21-13-7-18(8-14-21)17-27-15-5-4-6-16-27/h7-14H,4-6,15-17H2,1-3H3,(H2,25,26,28,29)
Standard InChI Key: XLHGOLNHHGWGMX-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: 409.60 | Molecular Weight (Monoisotopic): 409.2188 | AlogP: 5.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.37 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.23 | CX Basic pKa: 8.97 | CX LogP: 5.71 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | 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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