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

ID: ALA4518556

Cas Number: 1427058-33-0

PubChem CID: 71293692

Product Number: E651519, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H37ClF3N3O3

Molecular Weight: 556.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1

Standard InChI:  InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1

Standard InChI Key:  JTJKDYLEMNXXER-UZTOHYMASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4518556

   E6130

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: 556.07

Molecular Weight (Monoisotopic): 555.2476

AlogP: 5.35

#Rotatable Bonds: 8

Polar Surface Area: 72.88

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.92

CX Basic pKa: 8.95

CX LogP: 1.44

CX LogD: 0.84

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -0.66

References

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

Source

Source(1):

• Patent Bioactivity Data