| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4473974
Max Phase: Preclinical
Molecular Formula: C25H16N4O2S
Molecular Weight: 436.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2
Standard InChI: InChI=1S/C25H16N4O2S/c30-24-20(14-19-8-4-5-9-22(19)31-24)23-26-27-25-29(23)28-21(15-32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15H2
Standard InChI Key: FTNBXQFFWGRDNB-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: 436.50 | Molecular Weight (Monoisotopic): 436.0994 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.00 |
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):