ID: ALA4459850

Max Phase: Preclinical

Molecular Formula: C12H12BNO4

Molecular Weight: 245.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)/C(C#N)=C/c1ccc(B(O)O)cc1

Standard InChI:  InChI=1S/C12H12BNO4/c1-2-18-12(15)10(8-14)7-9-3-5-11(6-4-9)13(16)17/h3-7,16-17H,2H2,1H3/b10-7+

Standard InChI Key:  DFUODULZYWZKBQ-JXMROGBWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 245.04

Molecular Weight (Monoisotopic): 245.0859

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. Fernandes GFS, Denny WA, Dos Santos JL..  (2019)  Boron in drug design: Recent advances in the development of new therapeutic agents.,  179  [PMID:31288128] [10.1016/j.ejmech.2019.06.092]

Source

Source(1):

• Scientific Literature