| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4563218
Max Phase: Preclinical
Molecular Formula: C21H14N4O3S
Molecular Weight: 402.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1
Standard InChI: InChI=1S/C21H14N4O3S/c1-12(26)13-6-8-14(9-7-13)17-11-29-21-23-22-19(25(21)24-17)16-10-15-4-2-3-5-18(15)28-20(16)27/h2-10H,11H2,1H3
Standard InChI Key: PYIKQKFQYMLWOT-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H157 619 Activities
Associated Targets(non-human)
BHK-21 725 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 402.44 | Molecular Weight (Monoisotopic): 402.0787 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.15 |
References
| 1. Zhang L, Xu Z.. (2019) Coumarin-containing hybrids and their anticancer activities., 181 [PMID:31404864] [10.1016/j.ejmech.2019.111587] |
Source
Source(1):