(2S,3S)-3-cyclopropyl-3-((R)-2-(1-((S)-1-(5-fluoro-2-(trifluoromethoxy)phenyl)ethyl)piperidin-4-yl)chroman-7-yl)-2-methylpropanoic acid

ID: ALA4874972

PubChem CID: 164626510

Max Phase: Preclinical

Molecular Formula: C30H35F4NO4

Molecular Weight: 549.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](C(=O)O)[C@@H](c1ccc2c(c1)O[C@@H](C1CCN([C@@H](C)c3cc(F)ccc3OC(F)(F)F)CC1)CC2)C1CC1

Standard InChI:  InChI=1S/C30H35F4NO4/c1-17(29(36)37)28(21-4-5-21)22-6-3-19-7-9-25(38-27(19)15-22)20-11-13-35(14-12-20)18(2)24-16-23(31)8-10-26(24)39-30(32,33)34/h3,6,8,10,15-18,20-21,25,28H,4-5,7,9,11-14H2,1-2H3,(H,36,37)/t17-,18-,25+,28+/m0/s1

Standard InChI Key:  ADYYYLTWZYYGNX-BLHZKRCXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874972

   ---

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: 549.61

Molecular Weight (Monoisotopic): 549.2502

AlogP: 7.11

#Rotatable Bonds: 8

Polar Surface Area: 59.00

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa: 7.16

CX LogP: 5.11

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -0.04

References

1. Zhao X, Yoon DO, Yoo J, Park HJ..  (2021)  Structure-Activity Relationship Study and Biological Evaluation of 2-(Disubstituted phenyl)-indole-5-propanoic Acid Derivatives as GPR40 Full Agonists.,  64  (7.0): [PMID:33769827] [10.1021/acs.jmedchem.1c00031]

Source

Source(1):

• Scientific Literature