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ID: ALA4090486
Max Phase: Preclinical
Molecular Formula: C24H18N10O4S
Molecular Weight: 542.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc(/N=N/c3c(=O)[nH]n4c(-c5ncccn5)c(C#N)c(N)nc34)cc2)cc1
Standard InChI: InChI=1S/C24H18N10O4S/c1-38-16-7-3-15(4-8-16)33-39(36,37)17-9-5-14(6-10-17)30-31-19-23-29-21(26)18(13-25)20(34(23)32-24(19)35)22-27-11-2-12-28-22/h2-12,33H,1H3,(H2,26,29)(H,32,35)/b31-30+
Standard InChI Key: NPVKKOOZDNVIHC-NVQSTNCTSA-N
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Bacillus subtilis (32866 Activities)
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Sarcina (12 Activities)
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Escherichia coli (133304 Activities)
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Serratia marcescens (3237 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: 542.54 | Molecular Weight (Monoisotopic): 542.1233 | AlogP: 3.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 205.87 | Molecular Species: ACID | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.60 | CX Basic pKa: 4.78 | CX LogP: 1.06 | CX LogD: 0.30 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.43 |
References
| 1. Cherukupalli S, Karpoormath R, Chandrasekaran B, Hampannavar GA, Thapliyal N, Palakollu VN.. (2017) An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold., 126 [PMID:27894044] [10.1016/j.ejmech.2016.11.019] |
Source
Source(1):