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

ID: ALA4784355

Chembl Id: CHEMBL4784355

PubChem CID: 162665892

Max Phase: Preclinical

Molecular Formula: C28H22F3N3O5

Molecular Weight: 537.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OCC(F)(F)F)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12

Standard InChI:  InChI=1S/C28H22F3N3O5/c29-28(30,31)16-38-27(36)21-15-37-24-8-7-18(13-19(21)24)39-25-9-10-32-14-20(25)26(35)34-12-11-33(17-5-6-17)22-3-1-2-4-23(22)34/h1-4,7-10,13-15,17H,5-6,11-12,16H2

Standard InChI Key:  PZTWZDKTWIIJNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784355

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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: 537.49

Molecular Weight (Monoisotopic): 537.1512

AlogP: 5.97

#Rotatable Bonds: 6

Polar Surface Area: 85.11

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.90

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