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

ID: ALA4779084

Chembl Id: CHEMBL4779084

PubChem CID: 156705093

Max Phase: Preclinical

Molecular Formula: C27H23N3O5

Molecular Weight: 469.50

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H23N3O5/c1-33-27(32)21-16-34-24-9-8-18(14-19(21)24)35-25-10-11-28-15-20(25)26(31)30-13-12-29(17-6-7-17)22-4-2-3-5-23(22)30/h2-5,8-11,14-17H,6-7,12-13H2,1H3

Standard InChI Key:  IRSLHVSOSFYKNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779084

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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: 469.50

Molecular Weight (Monoisotopic): 469.1638

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 85.11

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

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