Standard InChI: InChI=1S/C37H35N3O3/c1-38-33-18-15-30-23-32(14-13-31(30)24-33)37(42)40(35-7-5-6-26(22-35)10-21-36(41)43-4)25-27-8-11-28(12-9-27)29-16-19-34(20-17-29)39(2)3/h5-24,38H,25H2,1-4H3/b21-10+
Standard InChI Key: YNYQIAXAWCYQSO-UFFVCSGVSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
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Caco-2 12174 Activities
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Associated Targets(non-human)
Bile acid receptor 18 Activities
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Mus musculus 284745 Activities
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Intestine 514 Activities
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Ileum 29 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 569.71
Molecular Weight (Monoisotopic): 569.2678
AlogP: 7.65
#Rotatable Bonds: 9
Polar Surface Area: 61.88
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 2
CX Acidic pKa:
CX Basic pKa: 4.96
CX LogP: 7.41
CX LogD: 7.41
Aromatic Rings: 5
Heavy Atoms: 43
QED Weighted: 0.15
Np Likeness Score: -0.74
References
1.Wang H, Zhao Z, Zhou J, Guo Y, Wang G, Hao H, Xu X.. (2017) A novel intestinal-restricted FXR agonist., 27 (15):[PMID:28629595][10.1016/j.bmcl.2017.06.003]
