ID: ALA3237863

Max Phase: Preclinical

Molecular Formula: C40H58BN3O7

Molecular Weight: 703.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C40H58BN3O7/c1-27(2)19-36(41-50-35-21-32-20-34(39(32,4)5)40(35,6)51-41)44-38(47)33(43-28(3)45)22-37(46)42-18-17-31(25-48-23-29-13-9-7-10-14-29)26-49-24-30-15-11-8-12-16-30/h7-16,27,31-36H,17-26H2,1-6H3,(H,42,46)(H,43,45)(H,44,47)/t32-,33-,34-,35+,36-,40-/m0/s1

Standard InChI Key:  OGQMVFMKRZZEEH-JVCXTPEFSA-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: 703.73

Molecular Weight (Monoisotopic): 703.4368

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:

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QED Weighted:

Np Likeness Score:

References

1. Kawamura S, Unno Y, Asai A, Arisawa M, Shuto S..  (2014)  Structurally novel highly potent proteasome inhibitors created by the structure-based hybridization of nonpeptidic belactosin derivatives and peptide boronates.,  57  (6): [PMID:24524217] [10.1021/jm500045x]

Source

Source(1):

• Scientific Literature