ID: ALA5194032
Chembl Id: CHEMBL5194032
PubChem CID: 168289670
Max Phase: Preclinical
Molecular Formula: C17H10ClN3O4S
Molecular Weight: 387.80
Associated Items:
Canonical SMILES: O=c1oc2ccc(Cl)cc2cc1CSc1nc2ccc([N+](=O)[O-])cc2[nH]1
Standard InChI: InChI=1S/C17H10ClN3O4S/c18-11-1-4-15-9(6-11)5-10(16(22)25-15)8-26-17-19-13-3-2-12(21(23)24)7-14(13)20-17/h1-7H,8H2,(H,19,20)
Standard InChI Key: KQWWHSGCJCJWQT-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 387.80 | Molecular Weight (Monoisotopic): 387.0081 | AlogP: 4.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.54 | CX Basic pKa: 3.46 | CX LogP: 4.43 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.24 | Np Likeness Score: -1.70 |
| 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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