ID: ALA4105654

Max Phase: Preclinical

Molecular Formula: C17H15NO4

Molecular Weight: 297.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(/C=C2\Oc3ccc(N)cc3C2=O)ccc1O

Standard InChI:  InChI=1S/C17H15NO4/c1-2-21-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18)4-6-14(12)22-16/h3-9,19H,2,18H2,1H3/b16-8-

Standard InChI Key:  FDPUZRVMPWKWJI-PXNMLYILSA-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: 297.31

Molecular Weight (Monoisotopic): 297.1001

AlogP: 2.99

#Rotatable Bonds: 3

Polar Surface Area: 81.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa: 3.42

CX LogP: 2.27

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.01

References

1. Wang S, Xu L, Lu YT, Liu YF, Han B, Liu T, Tang J, Li J, Wu J, Li JY, Yu LF, Yang F..  (2017)  Discovery of benzofuran-3(2H)-one derivatives as novel DRAK2 inhibitors that protect islet β-cells from apoptosis.,  130  [PMID:28249207] [10.1016/j.ejmech.2017.02.048]

Source

Source(1):

• Scientific Literature