ID: ALA5186250

Max Phase: Preclinical

Molecular Formula: C25H30O6

Molecular Weight: 426.51

Representations

Canonical SMILES:  CC(=O)Oc1ccc(CC[C@H](CCCCc2ccccc2)OC(C)=O)cc1OC(C)=O

Standard InChI:  InChI=1S/C25H30O6/c1-18(26)29-23(12-8-7-11-21-9-5-4-6-10-21)15-13-22-14-16-24(30-19(2)27)25(17-22)31-20(3)28/h4-6,9-10,14,16-17,23H,7-8,11-13,15H2,1-3H3/t23-/m0/s1

Standard InChI Key:  ONTKJJHFOWPHNJ-QHCPKHFHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 426.51

Molecular Weight (Monoisotopic): 426.2042

AlogP: 4.81

#Rotatable Bonds: 11

Polar Surface Area: 78.90

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:

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: 0.83

References

1. Lin Y, Wongkrajang K, Shen X, Wang P, Zhou Z, Chuprajob T, Sornkaew N, Yang N, Yang L, Lu X, Chokchaisiri R, Suksamrarn A, Zhang G, Wang F..  (2022)  Discovery of diarylheptanoids that activate α7 nAchR-JAK2-STAT3 signaling in macrophages with anti-inflammatory activity in vitro and in vivo.,  66  [PMID:35576655] [10.1016/j.bmc.2022.116811]

Source

Source(1):

• Scientific Literature