ID: ALA5170181

Max Phase: Preclinical

Molecular Formula: C21H35NO4Si

Molecular Weight: 393.60

Representations

Canonical SMILES:  CC(C)[Si](OCCC1COC2(C=CC(=O)C=C2)N(C)C1=O)(C(C)C)C(C)C

Standard InChI:  InChI=1S/C21H35NO4Si/c1-15(2)27(16(3)4,17(5)6)26-13-10-18-14-25-21(22(7)20(18)24)11-8-19(23)9-12-21/h8-9,11-12,15-18H,10,13-14H2,1-7H3

Standard InChI Key:  CTHTZTIMQNXHQB-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: 393.60

Molecular Weight (Monoisotopic): 393.2335

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