ID: ALA4539544
Chembl Id: CHEMBL4539544
PubChem CID: 10320948
Max Phase: Preclinical
Molecular Formula: C19H11BrN4O2S
Molecular Weight: 439.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Br)cc1)CS2
Standard InChI: InChI=1S/C19H11BrN4O2S/c20-13-7-5-11(6-8-13)15-10-27-19-22-21-17(24(19)23-15)14-9-12-3-1-2-4-16(12)26-18(14)25/h1-9H,10H2
Standard InChI Key: JWEIIYKTDJMIOB-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: Unknown | 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: 439.29 | Molecular Weight (Monoisotopic): 437.9786 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -1.26 |
| 1. Zhang L, Xu Z.. (2019) Coumarin-containing hybrids and their anticancer activities., 181 [PMID:31404864] [10.1016/j.ejmech.2019.111587] |
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