| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4292483
Max Phase: Preclinical
Molecular Formula: C17H12N4O4
Molecular Weight: 336.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(=O)c(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2c1
Standard InChI: InChI=1S/C17H12N4O4/c1-25-11-3-5-13-9(6-11)7-12(17(22)20-13)16-18-14-4-2-10(21(23)24)8-15(14)19-16/h2-8H,1H3,(H,18,19)(H,20,22)
Standard InChI Key: RYWOXJCRZULBTL-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
SK-OV-3 52876 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H460 60772 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BEL-7404 tumor cell line 165 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L02 4864 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 336.31 | Molecular Weight (Monoisotopic): 336.0859 | AlogP: 2.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 0.56 | CX LogP: 2.71 | CX LogD: 2.28 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -1.28 |
References
| 1. Kuang WB, Huang RZ, Qin JL, Lu X, Qin QP, Zou BQ, Chen ZF, Liang H, Zhang Y.. (2018) Design, synthesis and pharmacological evaluation of new 3-(1H-benzimidazol-2-yl)quinolin-2(1H)-one derivatives as potential antitumor agents., 157 [PMID:30092368] [10.1016/j.ejmech.2018.07.066] |
Source
Source(1):