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ID: ALA5270842
Max Phase: Preclinical
Molecular Formula: C30H17ClF2N4O2S
Molecular Weight: 571.01
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccc(F)cc2cc1-c1csc(N2N=C(c3ccc(F)cc3)CC2c2cc3ccccc3nc2Cl)n1
Standard InChI: InChI=1S/C30H17ClF2N4O2S/c31-28-22(12-17-3-1-2-4-23(17)34-28)26-14-24(16-5-7-19(32)8-6-16)36-37(26)30-35-25(15-40-30)21-13-18-11-20(33)9-10-27(18)39-29(21)38/h1-13,15,26H,14H2
Standard InChI Key: HVOJHBVGQFMVLY-UHFFFAOYSA-N
Associated Targets(non-human)
Bordetella bronchiseptica 483 Activities
Candida albicans 78123 Activities
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Aspergillus niger 16508 Activities
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Aspergillus flavus 8875 Activities
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Monascus purpureus 46 Activities
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Penicillium citrinum 522 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus epidermidis 22802 Activities
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Bacillus subtilis 32866 Activities
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Bacillus cereus 7522 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus vulgaris 5823 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 571.01 | Molecular Weight (Monoisotopic): 570.0729 | AlogP: 7.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.76 | CX LogP: 7.89 | CX LogD: 7.89 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -1.40 |
References
| 1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767] [10.1016/j.ejmech.2020.112666] |
Source
Source(1):