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ID: ALA2236732
Max Phase: Preclinical
Molecular Formula: C16H12F2N2O2
Molecular Weight: 302.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1N=C(c2ccc(F)cc2)OC1c1ccc(F)cc1
Standard InChI: InChI=1S/C16H12F2N2O2/c1-10(21)20-16(12-4-8-14(18)9-5-12)22-15(19-20)11-2-6-13(17)7-3-11/h2-9,16H,1H3
Standard InChI Key: JXVGJYKOJJIDSU-UHFFFAOYSA-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: 302.28 | Molecular Weight (Monoisotopic): 302.0867 | AlogP: 3.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.90 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.98 |
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):