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

ID: ALA4551880

PubChem CID: 71293644

Max Phase: Preclinical

Molecular Formula: C27H40ClF2N3O3

Molecular Weight: 528.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)F)C[C@@H]2C)CC1

Standard InChI:  InChI=1S/C27H40ClF2N3O3/c1-3-4-5-6-12-32-13-10-20(11-14-32)31-26(36)27(15-24(34)35)18-33(16-19(27)2)17-22-21(25(29)30)8-7-9-23(22)28/h7-9,19-20,25H,3-6,10-18H2,1-2H3,(H,31,36)(H,34,35)/t19-,27+/m0/s1

Standard InChI Key:  LKEMIIDHXHVBHO-UZTOHYMASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4551880

   2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-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: 528.08

Molecular Weight (Monoisotopic): 527.2726

AlogP: 5.35

#Rotatable Bonds: 12

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: 9.32

CX LogP: 1.43

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -0.74

References

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

Source

Source(1):

• Patent Bioactivity Data