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ID: ALA4785500
Max Phase: Preclinical
Molecular Formula: C20H24BrNO
Molecular Weight: 294.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC1C[N+]2(Cc3ccc(-c4ccccc4)cc3)CCC1CC2.[Br-]
Standard InChI: InChI=1S/C20H24NO.BrH/c22-20-15-21(12-10-19(20)11-13-21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17;/h1-9,19-20,22H,10-15H2;1H/q+1;/p-1
Standard InChI Key: PGWGKOMTIJQBPF-UHFFFAOYSA-M
Associated Targets(Human)
HeLa 62764 Activities
HT-29 80576 Activities
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RS4-11 1012 Activities
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CCRF-CEM 65223 Activities
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Choline kinase alpha 330 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 294.42 | Molecular Weight (Monoisotopic): 294.1852 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: | CX LogP: -0.93 | CX LogD: -0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: 0.39 |
References
| 1. Serrán-Aguilera L,Mariotto E,Rubbini G,Castro Navas FF,Marco C,Carrasco-Jiménez MP,Ballarotto M,Macchiarulo A,Hurtado-Guerrero R,Viola G,Lopez-Cara LC. (2020) Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism., 207 [PMID:32977218] [10.1016/j.ejmech.2020.112797] |
Source
Source(1):