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ID: ALA4748826
Max Phase: Preclinical
Molecular Formula: C22H23BrN2
Molecular Weight: 315.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [Br-].c1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1
Standard InChI: InChI=1S/C22H23N2.BrH/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24;/h1-3,6-13,16-17H,4-5,14-15,18H2;1H/q+1;/p-1
Standard InChI Key: IQEKMMLRZVXQMA-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: 315.44 | Molecular Weight (Monoisotopic): 315.1856 | AlogP: 4.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.75 |
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):