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ID: ALA1077124
Max Phase: Preclinical
Molecular Formula: C34H34BrN5S
Molecular Weight: 624.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1ccc(C(C)c2nn(CN(c3ccccc3)c3ccccc3)c(=S)n2/N=C/c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C34H34BrN5S/c1-25(2)22-27-14-18-29(19-15-27)26(3)33-37-39(34(41)40(33)36-23-28-16-20-30(35)21-17-28)24-38(31-10-6-4-7-11-31)32-12-8-5-9-13-32/h4-21,23,25-26H,22,24H2,1-3H3/b36-23+
Standard InChI Key: FJJFJKDUBCJGTR-GOJREDGKSA-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: 624.65 | Molecular Weight (Monoisotopic): 623.1718 | AlogP: 9.20 | #Rotatable Bonds: 10 |
| Polar Surface Area: 38.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.84 | CX LogP: 11.10 | CX LogD: 11.10 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.11 | Np Likeness Score: -1.01 |
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):