ID: ALA5283957

Max Phase: Preclinical

Molecular Formula: C26H30N6O8S2Se

Molecular Weight: 697.65

Representations

Canonical SMILES:  NC(CCC(=O)NC(CS[Se]Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)C(=O)NCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C26H30N6O8S2Se/c27-20(26(37)38)10-11-23(33)30-21(25(36)29-13-24(34)35)14-41-43-15-17-12-22(16-4-2-1-3-5-16)32(31-17)18-6-8-19(9-7-18)42(28,39)40/h1-9,12,20-21H,10-11,13-15,27H2,(H,29,36)(H,30,33)(H,34,35)(H,37,38)(H2,28,39,40)

Standard InChI Key:  XFXHQMFXTQXSJC-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: 697.65

Molecular Weight (Monoisotopic): 698.0732

AlogP:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

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. Chuai H, Zhang SQ, Bai H, Li J, Wang Y, Sun J, Wen E, Zhang J, Xin M..  (2021)  Small molecule selenium-containing compounds: Recent development and therapeutic applications.,  223  [PMID:34217061] [10.1016/j.ejmech.2021.113621]

Source

Source(1):

• Scientific Literature