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

ID: ALA4475030

PubChem CID: 71293797

Max Phase: Preclinical

Molecular Formula: C28H40ClN3O3

Molecular Weight: 502.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCCC3)CC2)C1

Standard InChI:  InChI=1S/C28H40ClN3O3/c1-20-7-6-10-25(29)24(20)18-32-16-21(2)28(19-32,15-26(33)34)27(35)30-23-11-13-31(14-12-23)17-22-8-4-3-5-9-22/h6-8,10,21,23H,3-5,9,11-19H2,1-2H3,(H,30,35)(H,33,34)/t21-,28+/m0/s1

Standard InChI Key:  WYNQAMDWWABRGP-RBTNQOKQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475030

   2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)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: 502.10

Molecular Weight (Monoisotopic): 501.2758

AlogP: 4.64

#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: 4.00

CX Basic pKa: 9.43

CX LogP: 1.12

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -0.51

References

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

Source

Source(1):

• Patent Bioactivity Data