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

ID: ALA4577003

PubChem CID: 71293737

Max Phase: Preclinical

Molecular Formula: C28H38ClF2N3O3

Molecular Weight: 538.08

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=CCCCC2)CC1

Standard InChI:  InChI=1S/C28H38ClF2N3O3/c1-19-15-34(17-23-22(26(30)31)8-5-9-24(23)29)18-28(19,14-25(35)36)27(37)32-21-10-12-33(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21,26H,2-4,7,10-18H2,1H3,(H,32,37)(H,35,36)/t19-,28+/m0/s1

Standard InChI Key:  MPAOAAFSKXVAHW-HMILPKGGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4577003

   2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-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: 538.08

Molecular Weight (Monoisotopic): 537.2570

AlogP: 5.27

#Rotatable Bonds: 9

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: 4.06

CX Basic pKa: 9.06

CX LogP: 0.96

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.68

References

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

Source

Source(1):

• Patent Bioactivity Data