ID: ALA3978175

Max Phase: Preclinical

Molecular Formula: C44H56BN3O7

Molecular Weight: 749.76

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](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[nH]2)cc1

Standard InChI:  InChI=1S/C44H56BN3O7/c1-8-22-52-32-15-10-29(11-16-32)14-21-37(49)34-19-20-35(46-34)41(50)47-36(25-30-12-17-33(18-13-30)53-23-9-2)42(51)48-40(24-28(3)4)45-54-39-27-31-26-38(43(31,5)6)44(39,7)55-45/h8-13,15-20,28,31,36,38-40,46H,1-2,14,21-27H2,3-7H3,(H,47,50)(H,48,51)/t31-,36-,38-,39+,40-,44-/m0/s1

Standard InChI Key:  COJJDVPSSMMADM-WNRIFRLHSA-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: 749.76

Molecular Weight (Monoisotopic): 749.4211

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