ID: ALA3287941

Max Phase: Preclinical

Molecular Formula: C18H25BN2O6

Molecular Weight: 376.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C18H25BN2O6/c1-11(2)7-16(19(24)25)20-17(22)10-21-6-5-12-8-14(26-3)15(27-4)9-13(12)18(21)23/h5-6,8-9,11,16,24-25H,7,10H2,1-4H3,(H,20,22)/t16-/m0/s1

Standard InChI Key:  DPFSONCYFKEIFY-INIZCTEOSA-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: 376.22

Molecular Weight (Monoisotopic): 376.1806

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