(3S)-3-cyclopropyl-3-[4-[[5-(2-fluoro-5-methoxy-phenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

ID: ALA4646784

Chembl Id: CHEMBL4646784

PubChem CID: 156021563

Max Phase: Preclinical

Molecular Formula: C27H26F4N2O5

Molecular Weight: 534.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(F)c(-c2ncc(COc3ccc([C@@H](CC(=O)O)C4CC4)cc3)nc2OCCC(F)(F)F)c1

Standard InChI:  InChI=1S/C27H26F4N2O5/c1-36-20-8-9-23(28)22(12-20)25-26(37-11-10-27(29,30)31)33-18(14-32-25)15-38-19-6-4-17(5-7-19)21(13-24(34)35)16-2-3-16/h4-9,12,14,16,21H,2-3,10-11,13,15H2,1H3,(H,34,35)/t21-/m0/s1

Standard InChI Key:  SBMJHYCVGXVXJA-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4646784

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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: 534.51

Molecular Weight (Monoisotopic): 534.1778

AlogP: 6.17

#Rotatable Bonds: 12

Polar Surface Area: 90.77

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.14

CX Basic pKa: ┄

CX LogP: 5.26

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.53

References

1. Dowarah J, Singh VP..  (2020)  Anti-diabetic drugs recent approaches and advancements.,  28  (5): [PMID:32008883] [10.1016/j.bmc.2019.115263]

2. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature