ID: ALA3287944

Max Phase: Preclinical

Molecular Formula: C17H22BBrN2O4

Molecular Weight: 409.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O

Standard InChI:  InChI=1S/C17H22BBrN2O4/c1-11(2)9-15(18(24)25)20-16(22)6-8-21-7-5-12-3-4-13(19)10-14(12)17(21)23/h3-5,7,10-11,15,24-25H,6,8-9H2,1-2H3,(H,20,22)/t15-/m0/s1

Standard InChI Key:  WREIZYPEAUQVDU-HNNXBMFYSA-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: 409.09

Molecular Weight (Monoisotopic): 408.0856

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. Troiano V, Scarbaci K, Ettari R, Micale N, Cerchia C, Pinto A, Schirmeister T, Novellino E, Grasso S, Lavecchia A, Zappalà M..  (2014)  Optimization of peptidomimetic boronates bearing a P3 bicyclic scaffold as proteasome inhibitors.,  83  [PMID:24946214] [10.1016/j.ejmech.2014.06.017]

Source

Source(1):

• Scientific Literature