ID: ALA4451565

Max Phase: Preclinical

Molecular Formula: C25H27NO7

Molecular Weight: 453.49

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1O

Standard InChI:  InChI=1S/C25H27NO7/c1-30-20-13-16(7-9-19(20)27)8-10-23(28)26-11-5-6-18(25(26)29)12-17-14-21(31-2)24(33-4)22(15-17)32-3/h7-10,12-15,27H,5-6,11H2,1-4H3/b10-8+,18-12+

Standard InChI Key:  XQUXWWVMQPNGGF-KWKAUDIHSA-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: 453.49

Molecular Weight (Monoisotopic): 453.1788

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 94.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.89

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: 0.16

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