ID: ALA4243437

Max Phase: Preclinical

Molecular Formula: C19H23NO5

Molecular Weight: 345.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CCCCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C1=O

Standard InChI:  InChI=1S/C19H23NO5/c1-13-7-5-6-10-20(19(13)22)17(21)9-8-14-11-15(23-2)18(25-4)16(12-14)24-3/h8-9,11-12H,1,5-7,10H2,2-4H3/b9-8+

Standard InChI Key:  BMKGDVZOYKJELE-CMDGGOBGSA-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: 345.40

Molecular Weight (Monoisotopic): 345.1576

AlogP: 2.82

#Rotatable Bonds: 5

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: 0.24

References

1. Liu X, Wang Y, Zhang X, Gao Z, Zhang S, Shi P, Zhang X, Song L, Hendrickson H, Zhou D, Zheng G..  (2018)  Senolytic activity of piperlongumine analogues: Synthesis and biological evaluation.,  26  (14): [PMID:29925484] [10.1016/j.bmc.2018.06.013]

Source

Source(1):

• Scientific Literature