ID: ALA5188533

Max Phase: Preclinical

Molecular Formula: C24H27BN4O4

Molecular Weight: 446.32

Representations

Canonical SMILES:  CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B(O)O)c1

Standard InChI:  InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1

Standard InChI Key:  RQXXOBNVVACHIB-UNMCSNQZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 446.32

Molecular Weight (Monoisotopic): 446.2125

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. Klein M, Busch M, Friese-Hamim M, Crosignani S, Fuchss T, Musil D, Rohdich F, Sanderson MP, Seenisamy J, Walter-Bausch G, Zanelli U, Hewitt P, Esdar C, Schadt O..  (2021)  Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 (β5i).,  64  (14.0): [PMID:34228444] [10.1021/acs.jmedchem.1c00604]

Source

Source(1):

• Scientific Literature