ID: ALA3907636

Max Phase: Preclinical

Molecular Formula: C38H53BN6O6

Molecular Weight: 700.69

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](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C38H53BN6O6/c1-6-25(2)33(44-34(46)29(19-13-14-20-41-45-40)42-36(48)49-24-27-17-11-8-12-18-27)35(47)43-32(21-26-15-9-7-10-16-26)39-50-31-23-28-22-30(37(28,3)4)38(31,5)51-39/h7-12,15-18,25,28-33H,6,13-14,19-24H2,1-5H3,(H,42,48)(H,43,47)(H,44,46)/t25-,28-,29-,30-,31+,32-,33-,38-/m0/s1

Standard InChI Key:  KKWVVUJEVIBMOL-ZXSDGVHHSA-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: 700.69

Molecular Weight (Monoisotopic): 700.4120

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