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ID: ALA5275418
Chembl Id: CHEMBL5275418
Max Phase: Preclinical
Molecular Formula: C13H10N4O3S
Molecular Weight: 302.31
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1csc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)c1
Standard InChI: InChI=1S/C13H10N4O3S/c1-5-2-7(21-4-5)8-6(3-14)10(15)20-12-9(8)11(18)16-13(19)17-12/h2,4,8H,15H2,1H3,(H2,16,17,18,19)
Standard InChI Key: ZMFMSZHUDQODNE-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Pseudomonas aeruginosa (123386 Activities)
Klebsiella pneumoniae (43867 Activities)
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Salmonella typhimurium (15756 Activities)
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Citrobacter freundii (1864 Activities)
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Escherichia coli (133304 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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Calculated Properties
| Molecular Weight: 302.31 | Molecular Weight (Monoisotopic): 302.0474 | AlogP: 0.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 124.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.37 | CX Basic pKa: 1.30 | CX LogP: 0.92 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.39 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):