ID: ALA3898621

Max Phase: Preclinical

Molecular Formula: C47H54BN3O7

Molecular Weight: 783.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOc1ccc(CCC(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(OCC=C)cc3)C(=O)N[C@@H](Cc3ccccc3)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[nH]2)cc1

Standard InChI:  InChI=1S/C47H54BN3O7/c1-6-25-55-35-18-13-31(14-19-35)17-24-40(52)37-22-23-38(49-37)44(53)50-39(27-33-15-20-36(21-16-33)56-26-7-2)45(54)51-43(28-32-11-9-8-10-12-32)48-57-42-30-34-29-41(46(34,3)4)47(42,5)58-48/h6-16,18-23,34,39,41-43,49H,1-2,17,24-30H2,3-5H3,(H,50,53)(H,51,54)/t34-,39-,41-,42+,43-,47-/m0/s1

Standard InChI Key:  FFMJIBLHUPTRST-UTYOQBRESA-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: 783.77

Molecular Weight (Monoisotopic): 783.4055

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. Zhang X, Adwal A, Turner AG, Callen DF, Abell AD..  (2016)  New Peptidomimetic Boronates for Selective Inhibition of the Chymotrypsin-like Activity of the 26S Proteasome.,  7  (12): [PMID:27994734] [10.1021/acsmedchemlett.6b00217]

Source

Source(1):

• Scientific Literature