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ID: ALA1170779
Max Phase: Preclinical
Molecular Formula: C25H41ClN2O
Molecular Weight: 421.07
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N'-(2-Chlorobenzylidene)Stearohydrazide
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1Cl
Standard InChI: InChI=1S/C25H41ClN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(29)28-27-22-23-19-17-18-20-24(23)26/h17-20,22H,2-16,21H2,1H3,(H,28,29)/b27-22+
Standard InChI Key: HRODLYQCXVYQGD-HPNDGRJYSA-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
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Properties
| Molecular Weight: 421.07 | Molecular Weight (Monoisotopic): 420.2907 | AlogP: 8.05 | #Rotatable Bonds: 18 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 1.40 | CX LogP: 9.08 | CX LogD: 9.08 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.15 | Np Likeness Score: -0.98 |
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):