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ID: ALA5208391
Max Phase: Preclinical
Molecular Formula: C23H18BrN3O3Se
Molecular Weight: 543.28
Associated Items:
ID: ALA5208391
Max Phase: Preclinical
Molecular Formula: C23H18BrN3O3Se
Molecular Weight: 543.28
Associated Items:
Canonical SMILES: CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(C[Se]c2ccc(Br)cc2)nn1
Standard InChI: InChI=1S/C23H18BrN3O3Se/c1-23(2)22(18-20(29)19(28)16-5-3-4-6-17(16)21(18)30-23)27-11-14(25-26-27)12-31-15-9-7-13(24)8-10-15/h3-11,22H,12H2,1-2H3
Standard InChI Key: JZUJOZJCPXABJS-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 543.28 | Molecular Weight (Monoisotopic): 542.9697 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Lima DJB, Almeida RG, Jardim GAM, Barbosa BPA, Santos ACC, Valença WO, Scheide MR, Gatto CC, de Carvalho GGC, Costa PMS, Pessoa C, Pereira CLM, Jacob C, Braga AL, da Silva Júnior EN.. (2021) It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity., 12 (10.0): [PMID:34778772] [10.1039/D1MD00168J] |
Source(1):