ID: ALA2041646
Chembl Id: CHEMBL2041646
PubChem CID: 979164
Max Phase: Preclinical
Molecular Formula: C23H29N3O2S
Molecular Weight: 411.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
Standard InChI: InChI=1S/C23H29N3O2S/c1-23(2,3)19-8-6-18(7-9-19)21(27)25-22(29)24-20-10-4-17(5-11-20)16-26-12-14-28-15-13-26/h4-11H,12-16H2,1-3H3,(H2,24,25,27,29)
Standard InChI Key: PXQMJUNNQUZYFG-UHFFFAOYSA-N
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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: 411.57 | Molecular Weight (Monoisotopic): 411.1980 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.20 | CX Basic pKa: 6.79 | CX LogP: 4.88 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -2.01 |
| 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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