2((5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-10H-spiro[benzo[6,7]oxepino[3,2-b]pyridine-11,1'-cyclopropane]-7-carboxylic acid

ID: ALA5171962

Chembl Id: CHEMBL5171962

PubChem CID: 138675487

Max Phase: Preclinical

Molecular Formula: C29H22Cl2N2O5

Molecular Weight: 549.41

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2

Standard InChI:  InChI=1S/C29H22Cl2N2O5/c30-19-2-1-3-20(31)24(19)25-18(26(38-33-25)15-4-5-15)14-36-23-9-8-21-27(32-23)29(10-11-29)13-17-7-6-16(28(34)35)12-22(17)37-21/h1-3,6-9,12,15H,4-5,10-11,13-14H2,(H,34,35)

Standard InChI Key:  JZJOXLSYULKNLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171962

   ---

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: 549.41

Molecular Weight (Monoisotopic): 548.0906

AlogP: 7.58

#Rotatable Bonds: 6

Polar Surface Area: 94.68

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.01

CX Basic pKa: 2.45

CX LogP: 7.22

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.36

References

1. Cao S, Yang X, Zhang Z, Wu J, Chi B, Chen H, Yu J, Feng S, Xu Y, Li J, Zhang Y, Wang X, Wang Y..  (2022)  Discovery of a tricyclic farnesoid X receptor agonist HEC96719, a clinical candidate for treatment of non-alcoholic steatohepatitis.,  230  [PMID:34998040] [10.1016/j.ejmech.2021.114089]

Source

Source(1):

• Scientific Literature