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ID: ALA2236734
Max Phase: Preclinical
Molecular Formula: C12H8BrFN2OS
Molecular Weight: 327.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(Br)s1)c1ccc(F)cc1
Standard InChI: InChI=1S/C12H8BrFN2OS/c13-11-6-5-10(18-11)7-15-16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)/b15-7+
Standard InChI Key: CPPHBGJAUWFOKM-VIZOYTHASA-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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Botrytis cinerea 4183 Activities
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Colletotrichum fragariae 147 Activities
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Diaporthe ampelina 88 Activities
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Fusarium oxysporum 3998 Activities
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Colletotrichum gloeosporioides 560 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 327.18 | Molecular Weight (Monoisotopic): 325.9525 | AlogP: 3.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.38 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -2.72 |
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):