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

ID: ALA4783037

Chembl Id: CHEMBL4783037

PubChem CID: 156705091

Max Phase: Preclinical

Molecular Formula: C28H25N3O5S

Molecular Weight: 515.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25N3O5S/c1-37-17-35-28(33)22-16-34-25-9-8-19(14-20(22)25)36-26-10-11-29-15-21(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:  HIJSDWDRAOLXDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783037

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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: 515.59

Molecular Weight (Monoisotopic): 515.1515

AlogP: 5.73

#Rotatable Bonds: 7

Polar Surface Area: 85.11

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.70

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