| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4528387
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O3
Molecular Weight: 434.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1
Standard InChI: InChI=1S/C25H23ClN2O3/c1-28(2)13-25(10-11-25)15-8-6-14(7-9-15)20-19(30)12-17(26)23-22(20)16-4-3-5-18(29)21(16)24(31)27-23/h3-9,12,29-30H,10-11,13H2,1-2H3,(H,27,31)
Standard InChI Key: YTZLTWCHDUYYKZ-UHFFFAOYSA-N
Associated Targets(Human)
PDZ-binding kinase 995 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-15 51914 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: 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: 434.92 | Molecular Weight (Monoisotopic): 434.1397 | AlogP: 5.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.56 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.65 | CX Basic pKa: 9.19 | CX LogP: 3.55 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 0.14 |
References
| 1. Hu QF, Gao TT, Shi YJ, Lei Q, Liu ZH, Feng Q, Chen ZJ, Yu LT.. (2019) Design, synthesis and biological evaluation of novel 1-phenyl phenanthridin-6(5H)-one derivatives as anti-tumor agents targeting TOPK., 162 [PMID:30453248] [10.1016/j.ejmech.2018.11.007] |
Source
Source(1):