2-[(3S,4R)-1-[(2,6-Dichlorophenyl)methyl]-3-({1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl}carbamoyl)-4-methylpyrrolidin-3-yl]acetic acid

ID: ALA4456446

PubChem CID: 71293610

Max Phase: Preclinical

Molecular Formula: C27H37Cl2F2N3O3

Molecular Weight: 560.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCC(F)(F)CC2)CC1

Standard InChI:  InChI=1S/C27H37Cl2F2N3O3/c1-18-14-34(16-21-22(28)3-2-4-23(21)29)17-26(18,13-24(35)36)25(37)32-20-7-11-33(12-8-20)15-19-5-9-27(30,31)10-6-19/h2-4,18-20H,5-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1

Standard InChI Key:  NDYGUVWYIVLZCY-HFJWLAOPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4456446

   2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]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: 560.51

Molecular Weight (Monoisotopic): 559.2180

AlogP: 5.31

#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: 3.85

CX Basic pKa: 9.15

CX LogP: 1.04

CX LogD: 0.34

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -0.59

References

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

Source

Source(1):

• Patent Bioactivity Data