ID: ALA5269793

Max Phase: Preclinical

Molecular Formula: C17H15BN2O6

Molecular Weight: 354.13

Representations

Canonical SMILES:  CC(=O)OCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N

Standard InChI:  InChI=1S/C17H15BN2O6/c1-11(21)23-6-7-24-17-12(9-19)2-5-16(20-17)26-14-3-4-15-13(8-14)10-25-18(15)22/h2-5,8,22H,6-7,10H2,1H3

Standard InChI Key:  XIMHZMKMSZOFRT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.13

Molecular Weight (Monoisotopic): 354.1023

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. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature