(S)-4-(3-acetoxy-7-phenylheptyl)-1,2-phenylene diacetate

ID: ALA5186250

Chembl Id: CHEMBL5186250

PubChem CID: 163408847

Max Phase: Preclinical

Molecular Formula: C25H30O6

Molecular Weight: 426.51

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA5186250

   ---

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

Calculated 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: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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