ID: ALA5180712

Max Phase: Preclinical

Molecular Formula: C34H39N3O3Si

Molecular Weight: 565.79

Representations

Canonical SMILES:  CN1C(=O)C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC12C=CC(=NNc1ccccc1)C=C2

Standard InChI:  InChI=1S/C34H39N3O3Si/c1-33(2,3)41(30-16-10-6-11-17-30,31-18-12-7-13-19-31)40-25-22-27-26-39-34(37(4)32(27)38)23-20-29(21-24-34)36-35-28-14-8-5-9-15-28/h5-21,23-24,27,35H,22,25-26H2,1-4H3/b36-29-

Standard InChI Key:  RDPRWWKVWJCEQV-JTHRFTPNSA-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: 565.79

Molecular Weight (Monoisotopic): 565.2761

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