ID: ALA5172262

Max Phase: Preclinical

Molecular Formula: C28H33NO4Si

Molecular Weight: 475.66

Representations

Canonical SMILES:  CN1C(=O)C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC12C=CC(=O)C=C2

Standard InChI:  InChI=1S/C28H33NO4Si/c1-27(2,3)34(24-11-7-5-8-12-24,25-13-9-6-10-14-25)33-20-17-22-21-32-28(29(4)26(22)31)18-15-23(30)16-19-28/h5-16,18-19,22H,17,20-21H2,1-4H3

Standard InChI Key:  QURGADFJOXHFCG-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: 475.66

Molecular Weight (Monoisotopic): 475.2179

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. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH..  (2022)  Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space.,  227  [PMID:34656041] [10.1016/j.ejmech.2021.113880]

Source

Source(1):

• Scientific Literature