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ID: ALA2236981
Max Phase: Preclinical
Molecular Formula: C15H13FN2O2
Molecular Weight: 272.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C15H13FN2O2/c1-20-14-8-2-11(3-9-14)10-17-18-15(19)12-4-6-13(16)7-5-12/h2-10H,1H3,(H,18,19)/b17-10+
Standard InChI Key: NRVCEWCBJQQNPJ-LICLKQGHSA-N
Associated Targets(Human)
SK-OV-3 52876 Activities
BT-549 31254 Activities
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KB 17409 Activities
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SK-MEL 619 Activities
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HL-60 67320 Activities
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Transcription factor Sp1 37 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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RAW264.7 28094 Activities
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Nitric oxide synthase, inducible 3573 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida albicans 78123 Activities
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Candida parapsilosis 8521 Activities
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Pichia kudriavzevii 7448 Activities
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Candida tropicalis 8381 Activities
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Cyberlindnera jadinii 900 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
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Mechanisms of Action
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Properties
| Molecular Weight: 272.28 | Molecular Weight (Monoisotopic): 272.0961 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: 1.20 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.81 |
References
| 1. Kocyigit-Kaymakcoglu B, Oruc-Emre EE, Unsalan S, Tabanca N, Khan SI, Wedge DE, Iscan G, Demirci F, Rollas S. (2012) Synthesis and biological activity of hydrazidehydrazones and their corresponding 3-acetyl-2,5-disubstituted-2,3-dihydro-1,3,4-oxadiazoles, 21 (11): [10.1007/s00044-011-9882-z] |
Source
Source(1):