| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418192
Max Phase: Preclinical
Molecular Formula: C26H21N7O2S2
Molecular Weight: 527.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)c5ccccc5o4)n3-c3ccccc3)nc2n1
Standard InChI: InChI=1S/C26H21N7O2S2/c1-16-12-17(2)33-24(27-16)28-25(31-33)36-15-23-29-30-26(32(23)18-8-4-3-5-9-18)37-14-19-13-21(34)20-10-6-7-11-22(20)35-19/h3-13H,14-15H2,1-2H3
Standard InChI Key: TVGSPGIQDNAAKZ-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
HEp-2 3859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW480 6023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 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: 527.64 | Molecular Weight (Monoisotopic): 527.1198 | AlogP: 5.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.00 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.77 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -2.05 |
References
| 1. Huang W, Chen Q, Yang WC, Yang GF.. (2013) Efficient synthesis and antiproliferative activity of novel thioether-substituted flavonoids., 66 [PMID:23792763] [10.1016/j.ejmech.2013.05.037] |
Source
Source(1):