ID: ALA2041645
Chembl Id: CHEMBL2041645
PubChem CID: 3728976
Max Phase: Preclinical
Molecular Formula: C24H30N4O2S
Molecular Weight: 438.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
Standard InChI: InChI=1S/C24H30N4O2S/c1-17(29)27-13-15-28(16-14-27)21-11-9-20(10-12-21)25-23(31)26-22(30)18-5-7-19(8-6-18)24(2,3)4/h5-12H,13-16H2,1-4H3,(H2,25,26,30,31)
Standard InChI Key: UTBWUVDXMZRDIX-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: 438.60 | Molecular Weight (Monoisotopic): 438.2089 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.24 | CX Basic pKa: 3.18 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.71 | Np Likeness Score: -1.93 |
| 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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