| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4459992
Max Phase: Preclinical
Molecular Formula: C20H14N4O2S
Molecular Weight: 374.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1
Standard InChI: InChI=1S/C20H14N4O2S/c1-12-6-8-13(9-7-12)16-11-27-20-22-21-18(24(20)23-16)15-10-14-4-2-3-5-17(14)26-19(15)25/h2-10H,11H2,1H3
Standard InChI Key: XPNRDBHJJPZTDK-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 |
|---|
Properties
| Molecular Weight: 374.43 | Molecular Weight (Monoisotopic): 374.0837 | AlogP: 3.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.26 |
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):