ID: ALA3313984

Max Phase: Preclinical

Molecular Formula: C32H47NO6Se

Molecular Weight: 620.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)C(=O)CC[C@@H](C)C[Se]C#N)[C@@H](OC(C)=O)C[C@@H]32)C1

Standard InChI:  InChI=1S/C32H47NO6Se/c1-18(16-40-17-33)7-10-27(36)19(2)30-28(39-21(4)35)14-26-24-9-8-22-13-23(38-20(3)34)11-12-31(22,5)25(24)15-29(37)32(26,30)6/h18-19,22-26,28,30H,7-16H2,1-6H3/t18-,19-,22+,23+,24-,25+,26+,28+,30+,31+,32-/m1/s1

Standard InChI Key:  GATDZORRJJCMKP-WHWVDMTBSA-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: 620.69

Molecular Weight (Monoisotopic): 621.2569

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Fernández-Herrera MA, Sandoval-Ramírez J, Sánchez-Sánchez L, López-Muñoz H, Escobar-Sánchez ML..  (2014)  Probing the selective antitumor activity of 22-oxo-26-selenocyanocholestane derivatives.,  74  [PMID:24487193] [10.1016/j.ejmech.2013.12.059]

Source

Source(1):

• Scientific Literature