ID: ALA3527376

Max Phase: Preclinical

Molecular Formula: C11H17BClNO4

Molecular Weight: 237.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N[14CH2][C@H]1OB(O)c2c(OCCCO)cccc21

Standard InChI:  InChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1/i7+2;

Standard InChI Key:  DADYQGIQOBJGIW-ZUYYDYDXSA-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: 237.06

Molecular Weight (Monoisotopic): 237.1172

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. Bowers GD, Tenero D, Patel P, Huynh P, Sigafoos J, O'Mara K, Young GC, Dumont E, Cunningham E, Kurtinecz M, Stump P, Conde JJ, Chism JP, Reese MJ, Yueh YL, Tomayko JF..  (2013)  Disposition and metabolism of GSK2251052 in humans: a novel boron-containing antibiotic.,  41  (5): [PMID:23439661] [10.1124/dmd.112.050153]

Source

Source(1):

• Scientific Literature