ID: ALA2386411

Max Phase: Preclinical

Molecular Formula: C26H31NO5

Molecular Weight: 437.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1

Standard InChI:  InChI=1S/C26H31NO5/c1-6-11-27-16-20(12-18-7-9-22(29-2)24(14-18)31-4)26(28)21(17-27)13-19-8-10-23(30-3)25(15-19)32-5/h7-10,12-15H,6,11,16-17H2,1-5H3/b20-12+,21-13+

Standard InChI Key:  UEVDRQYVQBOZRP-ZIOPAAQOSA-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: 437.54

Molecular Weight (Monoisotopic): 437.2202

AlogP: 4.48

#Rotatable Bonds: 8

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.61

CX LogP: 4.53

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -0.35

References

1. Wu J, Zhang Y, Cai Y, Wang J, Weng B, Tang Q, Chen X, Pan Z, Liang G, Yang S..  (2013)  Discovery and evaluation of piperid-4-one-containing mono-carbonyl analogs of curcumin as anti-inflammatory agents.,  21  (11): [PMID:23611769] [10.1016/j.bmc.2013.03.057]

2. Chen L, Li Q, Weng B, Wang J, Zhou Y, Cheng D, Sirirak T, Qiu P, Wu J..  (2018)  Design, synthesis, anti-lung cancer activity, and chemosensitization of tumor-selective MCACs based on ROS-mediated JNK pathway activation and NF-κB pathway inhibition.,  151  [PMID:29655083] [10.1016/j.ejmech.2018.03.051]

Source

Source(1):

• Scientific Literature