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ID: ALA2259996
Max Phase: Preclinical
Molecular Formula: C22H21NO3S
Molecular Weight: 379.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCCC2
Standard InChI: InChI=1S/C22H21NO3S/c1-2-26-22(25)20-16-9-5-6-10-19(16)27-21(20)23-13-17-15-8-4-3-7-14(15)11-12-18(17)24/h3-4,7-8,11-13,24H,2,5-6,9-10H2,1H3/b23-13+
Standard InChI Key: FARFZLRGHSZJQP-YDZHTSKRSA-N
Associated Targets(non-human)
Candida albicans (78123 Activities)
Brucella abortus (80 Activities)
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Shigella boydii (323 Activities)
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Salmonella typhimurium (15756 Activities)
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Proteus (150 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas putida (467 Activities)
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Listeria monocytogenes (2626 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: 379.48 | Molecular Weight (Monoisotopic): 379.1242 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.63 | CX Basic pKa: | CX LogP: 6.42 | CX LogD: 6.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.03 |
References
| 1. Altundas A, Sar N, Colak N, Ogutcu H. (2010) Synthesis and biological activity of new cycloalkylthiophene-Schiff bases and their Cr(III) and Zn(II) complexes, 19 (6): [10.1007/s00044-009-9214-8] |
Source
Source(1):