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ID: ALA5198358
Max Phase: Preclinical
Molecular Formula: C23H16N2O4S
Molecular Weight: 416.46
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2c(O)c1C(Sc1nc2ccccc2[nH]1)c1ccc(O)cc1
Standard InChI: InChI=1S/C23H16N2O4S/c26-14-11-9-13(10-12-14)21(30-23-24-16-6-2-3-7-17(16)25-23)19-20(27)15-5-1-4-8-18(15)29-22(19)28/h1-12,21,26-27H,(H,24,25)
Standard InChI Key: OTJWBLCMLHZPFZ-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus flavus 8875 Activities
Bacillus subtilis 32866 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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Properties
| Molecular Weight: 416.46 | Molecular Weight (Monoisotopic): 416.0831 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.35 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.37 | CX Basic pKa: 4.12 | CX LogP: 4.28 | CX LogD: 2.50 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.45 |
References
| 1. G AC, Gondru R, Li Y, Banothu J.. (2022) Coumarin-benzimidazole hybrids: A review of developments in medicinal chemistry., 227 [PMID:34715585] [10.1016/j.ejmech.2021.113921] |
Source
Source(1):