ID: ALA4241473

Max Phase: Preclinical

Molecular Formula: C19H31BN2O4

Molecular Weight: 362.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O

Standard InChI:  InChI=1S/C19H31BN2O4/c1-13(2)10-17(20(25)26)22-19(24)16(21-18(23)11-14(3)4)12-15-8-6-5-7-9-15/h5-9,13-14,16-17,25-26H,10-12H2,1-4H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1

Standard InChI Key:  VLZULUSEVVVPSA-IRXDYDNUSA-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: 362.28

Molecular Weight (Monoisotopic): 362.2377

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. Lei M, Feng H, Bai E, Zhou H, Wang J, Shi J, Wang X, Hu S, Liu Z, Zhu Y..  (2018)  Design, synthesis, in vitro and in vivo evaluation, and structure-activity relationship (SAR) discussion of novel dipeptidyl boronic acid proteasome inhibitors as orally available anti-cancer agents for the treatment of multiple myeloma and mechanism studies.,  26  (14): [PMID:29934218] [10.1016/j.bmc.2018.06.020]

Source

Source(1):

• Scientific Literature