| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1278152
Max Phase: Preclinical
Molecular Formula: C16H13ClN2OS
Molecular Weight: 281.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1cc2c(c3ccccc31)Nc1cc(O)ccc1S2.[Cl-]
Standard InChI: InChI=1S/C16H12N2OS.ClH/c1-18-9-15-16(11-4-2-3-5-13(11)18)17-12-8-10(19)6-7-14(12)20-15;/h2-9,19H,1H3;1H
Standard InChI Key: ULPVGAMIQJZQOA-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Associated Targets(non-human)
Lewis lung carcinoma cell line 1243 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: 281.36 | Molecular Weight (Monoisotopic): 281.0743 | AlogP: 3.58 | #Rotatable Bonds: 0 |
| Polar Surface Area: 36.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.34 | CX Basic pKa: | CX LogP: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: 0.29 |
References
| 1. Zięba A, Sochanik A, Szurko A, Rams M, Mrozek A, Cmoch P.. (2010) Synthesis and in vitro antiproliferative activity of 5-alkyl-12(H)-quino[3,4-b] [1,4]benzothiazinium salts., 45 (11): [PMID:20813435] [10.1016/j.ejmech.2010.07.035] |
Source
Source(1):