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

ID: ALA4435586

PubChem CID: 71293790

Max Phase: Preclinical

Molecular Formula: C27H36ClF2N3O3

Molecular Weight: 524.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1

Standard InChI:  InChI=1S/C27H36ClF2N3O3/c1-18-14-33(16-22-21(25(29)30)7-4-8-23(22)28)17-27(18,13-24(34)35)26(36)31-20-9-11-32(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20,25H,2-3,6,9-17H2,1H3,(H,31,36)(H,34,35)/t18-,27+/m0/s1

Standard InChI Key:  FHKAMPYJDLORMJ-XRHLQHRESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4435586

   2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)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: 524.05

Molecular Weight (Monoisotopic): 523.2413

AlogP: 4.88

#Rotatable Bonds: 9

Polar Surface Area: 72.88

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.06

CX Basic pKa: 9.04

CX LogP: 0.52

CX LogD: -0.28

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.67

References

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

Source

Source(1):

• Patent Bioactivity Data