ID: ALA3972546

Max Phase: Preclinical

Molecular Formula: C35H55BN6O6

Molecular Weight: 666.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)OCc1ccccc1)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/C35H55BN6O6/c1-8-23(4)30(41-31(43)26(16-12-13-17-38-42-37)39-33(45)46-21-24-14-10-9-11-15-24)32(44)40-29(18-22(2)3)36-47-28-20-25-19-27(34(25,5)6)35(28,7)48-36/h9-11,14-15,22-23,25-30H,8,12-13,16-21H2,1-7H3,(H,39,45)(H,40,44)(H,41,43)/t23-,25-,26-,27-,28+,29-,30-,35-/m0/s1

Standard InChI Key:  LQXWXBGEKFJELY-CICYZYKPSA-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: 666.67

Molecular Weight (Monoisotopic): 666.4276

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. 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