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

ID: ALA4794753

Chembl Id: CHEMBL4794753

PubChem CID: 156705119

Max Phase: Preclinical

Molecular Formula: C28H25N3O6

Molecular Weight: 499.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25N3O6/c1-34-17-36-28(33)22-16-35-25-9-8-19(14-20(22)25)37-26-10-11-29-15-21(26)27(32)31-13-12-30(18-6-7-18)23-4-2-3-5-24(23)31/h2-5,8-11,14-16,18H,6-7,12-13,17H2,1H3

Standard InChI Key:  RQJFPYJLJBDVLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794753

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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: 499.52

Molecular Weight (Monoisotopic): 499.1743

AlogP: 5.01

#Rotatable Bonds: 7

Polar Surface Area: 94.34

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.59

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