ID: ALA4539831

Max Phase: Preclinical

Molecular Formula: C27H29NO8

Molecular Weight: 495.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1OC(C)=O

Standard InChI:  InChI=1S/C27H29NO8/c1-17(29)36-21-10-8-18(14-22(21)32-2)9-11-25(30)28-12-6-7-20(27(28)31)13-19-15-23(33-3)26(35-5)24(16-19)34-4/h8-11,13-16H,6-7,12H2,1-5H3/b11-9+,20-13+

Standard InChI Key:  QLGWATTXCFBRGY-ZEQSIELKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 495.53

Molecular Weight (Monoisotopic): 495.1893

AlogP: 3.89

#Rotatable Bonds: 8

Polar Surface Area: 100.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: 0.07

References

1. Qian J, Chen X, Shu S, Zhang W, Fang B, Chen X, Zhao Y, Liu Z, Liang G..  (2019)  Design and synthesis novel di-carbonyl analogs of curcumin (DACs) act as potent anti-inflammatory agents against LPS-induced acute lung injury (ALI).,  167  [PMID:30780088] [10.1016/j.ejmech.2019.02.042]

Source

Source(1):

• Scientific Literature