Fexaramine-3

ID: ALA4097177

Chembl Id: CHEMBL4097177

PubChem CID: 137346504

Max Phase: Preclinical

Molecular Formula: C37H35N3O3

Molecular Weight: 569.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc2cc(C(=O)N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)c3cccc(/C=C/C(=O)OC)c3)ccc2c1

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

Alternative Forms

1. Parent:

   

   ALA4097177

   ---

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

Calculated 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]

Source

Source(1):

• Scientific Literature