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ID: ALA2334122
Max Phase: Preclinical
Molecular Formula: C15H10N4
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (E)-2-(Cyano(Phenyldiazenyl)Methyl)Benzonitrile
Synonyms from Alternative Forms(1):
Canonical SMILES: N#Cc1ccccc1C(C#N)/N=N/c1ccccc1
Standard InChI: InChI=1S/C15H10N4/c16-10-12-6-4-5-9-14(12)15(11-17)19-18-13-7-2-1-3-8-13/h1-9,15H/b19-18+
Standard InChI Key: JHRBZSIEKUQWBT-VHEBQXMUSA-N
Associated Targets(non-human)
Botrytis fabae 182 Activities
Fusarium oxysporum 3998 Activities
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Pseudomonas aeruginosa 123386 Activities
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Bacillus subtilis 32866 Activities
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Bacillus thuringiensis 718 Activities
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Escherichia coli 133304 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: 246.27 | Molecular Weight (Monoisotopic): 246.0905 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -0.91 |
References
| 1. Fadda AA, Afsah el-SM, Awad RS.. (2013) Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives., 60 [PMID:23318903] [10.1016/j.ejmech.2012.11.017] |
Source
Source(1):