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

ID: ALA4793377

Chembl Id: CHEMBL4793377

PubChem CID: 156705085

Max Phase: Preclinical

Molecular Formula: C30H29N3O7

Molecular Weight: 543.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H29N3O7/c1-36-14-15-37-19-39-30(35)24-18-38-27-9-8-21(16-22(24)27)40-28-10-11-31-17-23(28)29(34)33-13-12-32(20-6-7-20)25-4-2-3-5-26(25)33/h2-5,8-11,16-18,20H,6-7,12-15,19H2,1H3

Standard InChI Key:  SGVIYGVVOOCNSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793377

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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: 543.58

Molecular Weight (Monoisotopic): 543.2006

AlogP: 5.03

#Rotatable Bonds: 10

Polar Surface Area: 103.57

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.68

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