Ethoxymethyl 5-((3-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)pyridin-4-yl)oxy)benzofuran-3-carboxylate

ID: ALA4798091

Chembl Id: CHEMBL4798091

PubChem CID: 156705098

Max Phase: Preclinical

Molecular Formula: C29H27N3O6

Molecular Weight: 513.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12

Standard InChI:  InChI=1S/C29H27N3O6/c1-2-35-18-37-29(34)23-17-36-26-10-9-20(15-21(23)26)38-27-11-12-30-16-22(27)28(33)32-14-13-31(19-7-8-19)24-5-3-4-6-25(24)32/h3-6,9-12,15-17,19H,2,7-8,13-14,18H2,1H3

Standard InChI Key:  WJLRTDVQPXBODJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798091

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 513.55

Molecular Weight (Monoisotopic): 513.1900

AlogP: 5.40

#Rotatable Bonds: 8

Polar Surface Area: 94.34

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.64

References

1. Han F,Ning M,Cao H,Ye Y,Feng Y,Leng Y,Shen J.  (2020)  Design of G-protein-coupled bile acid receptor 1 (GPBAR1, TGR5) soft drugs with reduced gallbladder-filling effects.,  203  [PMID:32682201] [10.1016/j.ejmech.2020.112619]

Source

Source(1):

• Scientific Literature