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ID: ALA1088622
Max Phase: Preclinical
Molecular Formula: C21H23ClN4S
Molecular Weight: 398.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1ccc(C(C)c2nnc(S)n2/N=C/c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C21H23ClN4S/c1-14(2)12-16-4-8-18(9-5-16)15(3)20-24-25-21(27)26(20)23-13-17-6-10-19(22)11-7-17/h4-11,13-15H,12H2,1-3H3,(H,25,27)/b23-13+
Standard InChI Key: RCZOOURZSGYBGE-YDZHTSKRSA-N
Associated Targets(non-human)
Aspergillus 103 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.96 | Molecular Weight (Monoisotopic): 398.1332 | AlogP: 5.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.36 | CX Basic pKa: 0.75 | CX LogP: 5.94 | CX LogD: 5.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -1.37 |
References
| 1. Sujith KV, Rao JN, Shetty P, Kalluraya B.. (2009) Regioselective reaction: synthesis and pharmacological study of Mannich bases containing ibuprofen moiety., 44 (9): [PMID:19427713] [10.1016/j.ejmech.2009.03.044] |
Source
Source(1):