(5-Methyl-2-oxo-1,3-dioxo1-4-yl)methyl 5-((3-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)pyridin-4-yl)oxy)benzofuran-3-carboxylate

ID: ALA4783601

Chembl Id: CHEMBL4783601

PubChem CID: 156705100

Max Phase: Preclinical

Molecular Formula: C31H25N3O8

Molecular Weight: 567.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1oc(=O)oc1COC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12

Standard InChI:  InChI=1S/C31H25N3O8/c1-18-28(42-31(37)40-18)17-39-30(36)23-16-38-26-9-8-20(14-21(23)26)41-27-10-11-32-15-22(27)29(35)34-13-12-33(19-6-7-19)24-4-2-3-5-25(24)34/h2-5,8-11,14-16,19H,6-7,12-13,17H2,1H3

Standard InChI Key:  RYEAXQWKUKSZHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783601

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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: 567.55

Molecular Weight (Monoisotopic): 567.1642

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 128.46

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.56

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