ID: ALA5188628

Max Phase: Preclinical

Molecular Formula: C30H37NO4Si

Molecular Weight: 503.72

Representations

Canonical SMILES:  CC(C)N1C(=O)C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC12C=CC(=O)C=C2

Standard InChI:  InChI=1S/C30H37NO4Si/c1-23(2)31-28(33)24(22-34-30(31)19-16-25(32)17-20-30)18-21-35-36(29(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,19-20,23-24H,18,21-22H2,1-5H3

Standard InChI Key:  ZPFPQOJSUMNAKK-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: 503.72

Molecular Weight (Monoisotopic): 503.2492

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