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ID: ALA2401945
Max Phase: Preclinical
Molecular Formula: C30H27N5O2S
Molecular Weight: 521.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N/NC(=O)/C(C#N)=C1/SC=C(c2ccccc2)N1c1ccccc1)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C30H27N5O2S/c1-22(23-12-14-25(15-13-23)34-16-18-37-19-17-34)32-33-29(36)27(20-31)30-35(26-10-6-3-7-11-26)28(21-38-30)24-8-4-2-5-9-24/h2-15,21H,16-19H2,1H3,(H,33,36)/b30-27+,32-22-
Standard InChI Key: WGCFOVQGXBMCIH-GEGWUBBZSA-N
Associated Targets(non-human)
Serratia marcescens 3237 Activities
Proteus mirabilis 3894 Activities
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Bacillus cereus 7522 Activities
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Staphylococcus aureus 210822 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: 521.65 | Molecular Weight (Monoisotopic): 521.1885 | AlogP: 5.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 3.03 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -1.53 |
References
| 1. Helal MH, Salem MA, El-Gaby MS, Aljahdali M.. (2013) Synthesis and biological evaluation of some novel thiazole compounds as potential anti-inflammatory agents., 65 [PMID:23787438] [10.1016/j.ejmech.2013.04.005] |
Source
Source(1):