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ID: ALA2296045
Max Phase: Preclinical
Molecular Formula: C17H11ClN2O2S
Molecular Weight: 342.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2nc(/N=C/C=C/c3ccc4c(c3)OCO4)sc2c1
Standard InChI: InChI=1S/C17H11ClN2O2S/c18-12-4-5-13-16(9-12)23-17(20-13)19-7-1-2-11-3-6-14-15(8-11)22-10-21-14/h1-9H,10H2/b2-1+,19-7+
Standard InChI Key: XHUHFSYRFSLCBV-HVCOGCEVSA-N
Associated Targets(non-human)
Burkholderia cepacia 649 Activities
Candida albicans 78123 Activities
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Pichia kudriavzevii 7448 Activities
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Aspergillus niger 16508 Activities
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Aspergillus parasiticus 296 Activities
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Aspergillus sydowii 55 Activities
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Trichophyton rubrum 3646 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Micrococcus luteus 7463 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterobacter cloacae 7976 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 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
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Properties
| Molecular Weight: 342.81 | Molecular Weight (Monoisotopic): 342.0230 | AlogP: 5.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.16 |
References
| 1. Sharma UK, Sood S, Sharma N, Rahi P, Kumar R, Sinha AK, Gulati A. (2013) Synthesis and SAR investigation of natural phenylpropene-derived methoxylated cinnamaldehydes and their novel Schiff bases as potent antimicrobial and antioxidant agents, 22 (11): [10.1007/s00044-013-0484-9] |
Source
Source(1):