ID: ALA1077183

Max Phase: Preclinical

Molecular Formula: C13H16N2OSe

Molecular Weight: 295.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C[Se]CCCCCC(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C13H16N2OSe/c14-11-17-10-6-2-5-9-13(16)15-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)

Standard InChI Key:  KUEQWBIGMIIMRB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 295.24

Molecular Weight (Monoisotopic): 296.0428

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:

References

1. Desai D, Salli U, Vrana KE, Amin S..  (2010)  SelSA, selenium analogs of SAHA as potent histone deacetylase inhibitors.,  20  (6): [PMID:20167479] [10.1016/j.bmcl.2009.07.068]

2. Karelia N, Desai D, Hengst JA, Amin S, Rudrabhatla SV, Yun J..  (2010)  Selenium-containing analogs of SAHA induce cytotoxicity in lung cancer cells.,  20  (22): [PMID:20855208] [10.1016/j.bmcl.2010.08.113]

3. 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