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ID: ALA2236735
Max Phase: Preclinical
Molecular Formula: C12H9FN2O2
Molecular Weight: 232.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccco1)c1ccc(F)cc1
Standard InChI: InChI=1S/C12H9FN2O2/c13-10-5-3-9(4-6-10)12(16)15-14-8-11-2-1-7-17-11/h1-8H,(H,15,16)/b14-8+
Standard InChI Key: LHXRWWWWTVMWDS-RIYZIHGNSA-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
| 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: 232.21 | Molecular Weight (Monoisotopic): 232.0648 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.37 | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -2.33 |
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):