Standard InChI: InChI=1S/C22H22O5/c1-25-19-12-10-17(22(15-19)27-3)6-4-5-7-18(23)11-8-16-9-13-21(26-2)20(24)14-16/h4-15,24H,1-3H3/b6-4+,7-5+,11-8+
Standard InChI Key: SEHZGAVHRKMPDA-RHEQMUENSA-N
Associated Targets(Human)
THP-1 11052 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
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MAP kinase p38 226 Activities
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Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 70 Activities
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c-Jun N-terminal kinase 16 Activities
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Signal transducer and activator of transcription 3 376 Activities
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Signal transducer and activator of transcription 1 63 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 29 Activities
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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
Drug Indications
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Properties
Molecular Weight: 366.41
Molecular Weight (Monoisotopic): 366.1467
AlogP: 4.27
#Rotatable Bonds: 8
Polar Surface Area: 64.99
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.83
CX Basic pKa:
CX LogP: 4.58
CX LogD: 4.57
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.56
Np Likeness Score: 0.61
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]
