| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4452542
Max Phase: Preclinical
Molecular Formula: C22H12N4O4S
Molecular Weight: 428.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cc3ccccc3oc2=O)SC1
Standard InChI: InChI=1S/C22H12N4O4S/c27-20-14(9-12-5-1-3-7-17(12)29-20)16-11-31-22-24-23-19(26(22)25-16)15-10-13-6-2-4-8-18(13)30-21(15)28/h1-10H,11H2
Standard InChI Key: VCVUHVJTTAHPGP-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 |
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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: 428.43 | Molecular Weight (Monoisotopic): 428.0579 | AlogP: 3.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.49 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.85 |
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):