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ID: ALA1278063
Max Phase: Preclinical
Molecular Formula: C16H12BrClN2S
Molecular Weight: 344.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1cc2c(c3ccccc31)Nc1ccc(Br)cc1S2.[Cl-]
Standard InChI: InChI=1S/C16H11BrN2S.ClH/c1-19-9-15-16(11-4-2-3-5-13(11)19)18-12-7-6-10(17)8-14(12)20-15;/h2-9H,1H3;1H
Standard InChI Key: FSPJQZAGXIGVPG-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Associated Targets(non-human)
Lewis lung carcinoma cell line 1243 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecalis 29875 Activities
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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: 344.26 | Molecular Weight (Monoisotopic): 342.9899 | AlogP: 4.64 | #Rotatable Bonds: 0 |
| Polar Surface Area: 15.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: -0.11 |
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] |
| 2. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009] |
Source
Source(1):