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

ID: ALA4474066

PubChem CID: 71293699

Max Phase: Preclinical

Molecular Formula: C27H37Cl2N3O3

Molecular Weight: 522.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1

Standard InChI:  InChI=1S/C27H37Cl2N3O3/c1-19-15-32(17-22-23(28)8-5-9-24(22)29)18-27(19,14-25(33)34)26(35)30-21-10-12-31(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,30,35)(H,33,34)/t19-,27+/m0/s1

Standard InChI Key:  VOVPPVIWFOTZMW-UZTOHYMASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474066

   2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-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: 522.52

Molecular Weight (Monoisotopic): 521.2212

AlogP: 4.99

#Rotatable Bonds: 8

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: 3.85

CX Basic pKa: 8.95

CX LogP: 1.16

CX LogD: 0.57

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.52

References

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

Source

Source(1):

• Patent Bioactivity Data