ID: ALA5172172
Chembl Id: CHEMBL5172172
PubChem CID: 168269637
Max Phase: Preclinical
Molecular Formula: C18H14N2O2S
Molecular Weight: 322.39
Associated Items:
Canonical SMILES: Cc1ccc2nc(SCc3cc4ccccc4oc3=O)[nH]c2c1
Standard InChI: InChI=1S/C18H14N2O2S/c1-11-6-7-14-15(8-11)20-18(19-14)23-10-13-9-12-4-2-3-5-16(12)22-17(13)21/h2-9H,10H2,1H3,(H,19,20)
Standard InChI Key: JAOHTFICWPEDOO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 322.39 | Molecular Weight (Monoisotopic): 322.0776 | AlogP: 4.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 4.43 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -1.33 |
| 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] |
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