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ID: ALA1171862
Max Phase: Preclinical
Molecular Formula: C13H13ClN2O
Molecular Weight: 248.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/C(=O)N/N=C/c1ccccc1Cl
Standard InChI: InChI=1S/C13H13ClN2O/c1-2-3-4-9-13(17)16-15-10-11-7-5-6-8-12(11)14/h2-10H,1H3,(H,16,17)/b3-2+,9-4+,15-10+
Standard InChI Key: LSXULFWOFSHQKI-VXLVUPDRSA-N
Associated Targets(non-human)
Feline coronavirus 624 Activities
Aspergillus niger 16508 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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Vesicular stomatitis virus 4460 Activities
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Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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Human respirovirus 3 1674 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Sindbis virus 1599 Activities
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Coxsackievirus B4 2249 Activities
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Punta Toro virus 1491 Activities
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Felid alphaherpesvirus 1 460 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: 248.71 | Molecular Weight (Monoisotopic): 248.0716 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 1.20 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.38 | Np Likeness Score: -1.01 |
References
| 1. Kumar D, Judge V, Narang R, Sangwan S, De Clercq E, Balzarini J, Narasimhan B.. (2010) Benzylidene/2-chlorobenzylidene hydrazides: synthesis, antimicrobial activity, QSAR studies and antiviral evaluation., 45 (7): [PMID:20347509] [10.1016/j.ejmech.2010.03.002] |
Source
Source(1):