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ID: ALA1171793
Max Phase: Preclinical
Molecular Formula: C14H9ClN4O5
Molecular Weight: 348.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H9ClN4O5/c15-13-4-2-1-3-9(13)8-16-17-14(20)10-5-11(18(21)22)7-12(6-10)19(23)24/h1-8H,(H,17,20)/b16-8+
Standard InChI Key: YSZCQZUMXQHNAJ-LZYBPNLTSA-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: 348.70 | Molecular Weight (Monoisotopic): 348.0261 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.96 |
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):