| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791071
Max Phase: Preclinical
Molecular Formula: C21H18N4O3S
Molecular Weight: 406.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(-n2ccc3cc(NS(=O)(=O)c4ccccc4)ccc32)ccn1
Standard InChI: InChI=1S/C21H18N4O3S/c1-22-21(26)19-14-17(9-11-23-19)25-12-10-15-13-16(7-8-20(15)25)24-29(27,28)18-5-3-2-4-6-18/h2-14,24H,1H3,(H,22,26)
Standard InChI Key: LVLOSIZHMKLESY-UHFFFAOYSA-N
Associated Targets(Human)
Hep 3B2 2332 Activities
Huh-7 12904 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 196354 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: 406.47 | Molecular Weight (Monoisotopic): 406.1100 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: 4.65 | CX LogP: 2.68 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.69 |
References
| 1. Sbenati RM,Zaraei SO,El-Gamal MI,Anbar HS,Tarazi H,Zoghbor MM,Mohamood NA,Khakpour MM,Zaher DM,Omar HA,Alach NN,Shehata MK,El-Gamal R. (2021) Design, synthesis, biological evaluation, and modeling studies of novel conformationally-restricted analogues of sorafenib as selective kinase-inhibitory antiproliferative agents against hepatocellular carcinoma cells., 210 [PMID:33310290] [10.1016/j.ejmech.2020.113081] |
Source
Source(1):