ID: ALA5209241

Max Phase: Preclinical

Molecular Formula: C23H18ClN3O3Se

Molecular Weight: 498.83

Representations

Canonical SMILES:  CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(C[Se]c2ccc(Cl)cc2)nn1

Standard InChI:  InChI=1S/C23H18ClN3O3Se/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:  RFIVVCSVEARFQV-UHFFFAOYSA-N

Molecule Features

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

Properties

Molecular Weight: 498.83

Molecular Weight (Monoisotopic): 499.0202

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

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

Source(1):

• Scientific Literature