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ID: ALA1087692
Max Phase: Preclinical
Molecular Formula: C27H35N5OS
Molecular Weight: 477.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=N/n2c(C(C)c3ccc(CC(C)C)cc3)nn(CN3CCOCC3)c2=S)cc1
Standard InChI: InChI=1S/C27H35N5OS/c1-20(2)17-23-9-11-25(12-10-23)22(4)26-29-31(19-30-13-15-33-16-14-30)27(34)32(26)28-18-24-7-5-21(3)6-8-24/h5-12,18,20,22H,13-17,19H2,1-4H3/b28-18+
Standard InChI Key: IWGWGZQFGWDAQK-MTDXEUNCSA-N
Associated Targets(non-human)
Aspergillus 103 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Mus musculus 284745 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: 477.68 | Molecular Weight (Monoisotopic): 477.2562 | AlogP: 5.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.71 | CX LogP: 7.18 | CX LogD: 7.18 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.46 |
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):