ID: ALA1460757

Max Phase: Preclinical

Molecular Formula: C26H26N2O5

Molecular Weight: 446.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22?/m0/s1

Standard InChI Key:  LNENLABLFGGAFF-UGGDCYSXSA-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: 446.50

Molecular Weight (Monoisotopic): 446.1842

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 94.99

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 3.32

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.73

Np Likeness Score: -0.36

References

1. PubChem BioAssay data set, 

2. Hu L, Magesh S, Chen L, Wang L, Lewis TA, Chen Y, Khodier C, Inoyama D, Beamer LJ, Emge TJ, Shen J, Kerrigan JE, Kong AN, Dandapani S, Palmer M, Schreiber SL, Munoz B..  (2013)  Discovery of a small-molecule inhibitor and cellular probe of Keap1-Nrf2 protein-protein interaction.,  23  (10): [PMID:23562243] [10.1016/j.bmcl.2013.03.013]

3. Sun H, Jiang Z, Zhang M, Lu M, Yang T, Pan Y, Huang H, Zhang X, You Q.  (2014)  Novel proteinprotein interaction inhibitor of Nrf2Keap1 discovered by structure-based virtual screening,  5  (1): [10.1039/C3MD00240C]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays