ID: ALA4248209

Max Phase: Preclinical

Molecular Formula: C20H30BCl2N3O5

Molecular Weight: 474.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B1OCCNCCO1

Standard InChI:  InChI=1S/C20H30BCl2N3O5/c1-13(2)10-18(21-30-8-6-24-7-9-31-21)26-20(28)17(12-29-3)25-19(27)15-11-14(22)4-5-16(15)23/h4-5,11,13,17-18,24H,6-10,12H2,1-3H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1

Standard InChI Key:  SOGYIICGUUSWIE-ROUUACIJSA-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: 474.19

Molecular Weight (Monoisotopic): 473.1656

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