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ID: ALA1276988
Max Phase: Preclinical
Molecular Formula: C25H31BrN2S
Molecular Weight: 391.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC[n+]1cc2c(c3ccccc31)Nc1ccccc1S2.[Br-]
Standard InChI: InChI=1S/C25H30N2S.BrH/c1-2-3-4-5-6-7-8-13-18-27-19-24-25(20-14-9-11-16-22(20)27)26-21-15-10-12-17-23(21)28-24;/h9-12,14-17,19H,2-8,13,18H2,1H3;1H
Standard InChI Key: OEMJQHMUQXSKII-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Associated Targets(non-human)
Lewis lung carcinoma cell line 1243 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: 391.60 | Molecular Weight (Monoisotopic): 391.2202 | AlogP: 7.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 15.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: -0.14 |
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):