| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4434896
Max Phase: Preclinical
Molecular Formula: C19H11N5O4S
Molecular Weight: 405.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
Standard InChI: InChI=1S/C19H11N5O4S/c25-18-14(9-12-3-1-2-4-16(12)28-18)17-20-21-19-23(17)22-15(10-29-19)11-5-7-13(8-6-11)24(26)27/h1-9H,10H2
Standard InChI Key: WLJLRSNSESMWED-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: 405.40 | Molecular Weight (Monoisotopic): 405.0532 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.42 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -1.43 |
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):