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

ID: ALA4776876

Chembl Id: CHEMBL4776876

PubChem CID: 156705090

Max Phase: Preclinical

Molecular Formula: C29H27N3O5

Molecular Weight: 497.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H27N3O5/c1-2-15-35-29(34)23-18-36-26-10-9-20(16-21(23)26)37-27-11-12-30-17-22(27)28(33)32-14-13-31(19-7-8-19)24-5-3-4-6-25(24)32/h3-6,9-12,16-19H,2,7-8,13-15H2,1H3

Standard InChI Key:  FIGCAHBOQZJJFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776876

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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: 497.55

Molecular Weight (Monoisotopic): 497.1951

AlogP: 5.82

#Rotatable Bonds: 7

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: 4.66

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -0.73

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