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ID: ALA2298074
Max Phase: Preclinical
Molecular Formula: C23H30N2O2
Molecular Weight: 366.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1
Standard InChI: InChI=1S/C23H30N2O2/c1-2-3-4-5-6-7-8-11-23(26)27-22-14-12-20(13-15-22)17-25-19-21-10-9-16-24-18-21/h9-10,12-18H,2-8,11,19H2,1H3/b25-17+
Standard InChI Key: FHQZPFKGDKMBRN-KOEQRZSOSA-N
Associated Targets(Human)
HeLa 62764 Activities
A549 127892 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Pichia sporocuriosa 101 Activities
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Pichia kudriavzevii 7448 Activities
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[Candida] aaseri 85 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida parapsilosis 8521 Activities
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Candida albicans 78123 Activities
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Pseudomonas aeruginosa 123386 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Raoultella planticola 618 Activities
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Escherichia coli 133304 Activities
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Micrococcus luteus 7463 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: 366.51 | Molecular Weight (Monoisotopic): 366.2307 | AlogP: 5.75 | #Rotatable Bonds: 12 |
| Polar Surface Area: 51.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.68 | CX LogP: 5.85 | CX LogD: 5.84 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.21 | Np Likeness Score: -0.53 |
References
| 1. Mohini Y, Prasad RBN, Karuna MSL, Ganesh Kumar C, Poornima M, Sujitha P. (2013) Synthesis of fatty acid Schiff base esters as potential antimicrobial and chemotherapeutic agents, 22 (9): [10.1007/s00044-012-0450-y] |
Source
Source(1):