ID: ALA5171825

Max Phase: Preclinical

Molecular Formula: C20H27BCl2N2O11

Molecular Weight: 361.03

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C14H19BCl2N2O4.C6H8O7/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-;/m0./s1

Standard InChI Key:  HMTYOOYHLZDMOH-YDALLXLXSA-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: 361.03

Molecular Weight (Monoisotopic): 360.0815

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