| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1276111
Max Phase: Preclinical
Molecular Formula: C15H12ClN3S
Molecular Weight: 266.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1cc2c(c3ccccc31)Nc1cccnc1S2.[Cl-]
Standard InChI: InChI=1S/C15H11N3S.ClH/c1-18-9-13-14(10-5-2-3-7-12(10)18)17-11-6-4-8-16-15(11)19-13;/h2-9H,1H3;1H
Standard InChI Key: CVYFEJGYZCYIEU-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 266.35 | Molecular Weight (Monoisotopic): 266.0746 | AlogP: 3.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 28.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.90 | CX LogP: -1.14 | CX LogD: -1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: -0.01 |
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):