ID: ALA1945288

Max Phase: Preclinical

Molecular Formula: C36H61N3O7Si

Molecular Weight: 675.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1

Standard InChI:  InChI=1S/C36H61N3O7Si/c1-9-10-11-15-21-31(40)38-29(20-16-17-22-37-34(43)44-24-28-18-13-12-14-19-28)33(42)39-30(23-27(2)3)32(41)36(25-45-36)26-46-47(7,8)35(4,5)6/h12-14,18-19,27,29-30H,9-11,15-17,20-26H2,1-8H3,(H,37,43)(H,38,40)(H,39,42)/t29-,30-,36-/m0/s1

Standard InChI Key:  NQQSROMDMOOYIC-ABCZBHHISA-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: 675.98

Molecular Weight (Monoisotopic): 675.4279

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Carmony KC, Lee DM, Wu Y, Lee NR, Wehenkel M, Lee J, Lei B, Zhan CG, Kim KB..  (2012)  A bright approach to the immunoproteasome: development of LMP2/β1i-specific imaging probes.,  20  (2): [PMID:21741845] [10.1016/j.bmc.2011.06.039]

Source

Source(1):

• Scientific Literature