ID: ALA4639027

Max Phase: Preclinical

Molecular Formula: C20H28N2O3SSe

Molecular Weight: 455.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCCCC[Se]c2ccccc2)N1

Standard InChI:  InChI=1S/C20H28N2O3SSe/c23-18(25-12-6-7-13-27-15-8-2-1-3-9-15)11-5-4-10-17-19-16(14-26-17)21-20(24)22-19/h1-3,8-9,16-17,19H,4-7,10-14H2,(H2,21,22,24)/t16-,17-,19-/m0/s1

Standard InChI Key:  FIHCSIJLZTWPAH-LNLFQRSKSA-N

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

Properties

Molecular Weight: 455.48

Molecular Weight (Monoisotopic): 456.0986

AlogP:

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Polar Surface Area:

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:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Leitemberger A, Sonego MS, Garcia FD, Dos Santos ACF, Piccoli BC, da Silva FD, Oliveira CS, Seixas FK, Dornelles L, Rocha JBT, Nogara PA, Schachtschneider KM, Collares T, Rodrigues OED..  (2020)  Synthesis and biological evaluation of new antioxidant and antiproliferative chalcogenobiotin derivatives for bladder carcinoma treatment.,  28  (9): [PMID:32205047] [10.1016/j.bmc.2020.115423]

Source

Source(1):

• Scientific Literature