2-[(3S,4R)-1-{[2-chloro-6-(trifluoromethyl)phenyl]methyl}-3-{[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl}-4-methylpyrrolidin-3-yl]acetic acid

ID: ALA4565523

PubChem CID: 71293703

Max Phase: Preclinical

Molecular Formula: C26H36ClF4N3O3

Molecular Weight: 550.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(F)CN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)(F)F)C[C@@H]2C)CC1

Standard InChI:  InChI=1S/C26H36ClF4N3O3/c1-3-5-18(28)14-33-10-8-19(9-11-33)32-24(37)25(12-23(35)36)16-34(13-17(25)2)15-20-21(26(29,30)31)6-4-7-22(20)27/h4,6-7,17-19H,3,5,8-16H2,1-2H3,(H,32,37)(H,35,36)/t17-,18?,25+/m0/s1

Standard InChI Key:  JXBBOBNZJSUUDJ-BNSZOAOKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4565523

   2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

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: 550.04

Molecular Weight (Monoisotopic): 549.2381

AlogP: 4.99

#Rotatable Bonds: 10

Polar Surface Area: 72.88

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.92

CX Basic pKa: 8.46

CX LogP: 1.30

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -0.70

References

1.  (2014)  Pyrrolidine-3-ylacetic acid derivative, 

Source

Source(1):

• Patent Bioactivity Data