ID: ALA3287938

Max Phase: Preclinical

Molecular Formula: C16H21BBrN3O4

Molecular Weight: 410.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CCn1cc(Br)c2ncccc2c1=O)B(O)O

Standard InChI:  InChI=1S/C16H21BBrN3O4/c1-10(2)8-13(17(24)25)20-14(22)5-7-21-9-12(18)15-11(16(21)23)4-3-6-19-15/h3-4,6,9-10,13,24-25H,5,7-8H2,1-2H3,(H,20,22)/t13-/m0/s1

Standard InChI Key:  MWDKVMOOVPEQKR-ZDUSSCGKSA-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: 410.08

Molecular Weight (Monoisotopic): 409.0808

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