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

ID: ALA4447653

PubChem CID: 71293715

Max Phase: Preclinical

Molecular Formula: C27H38ClN3O3

Molecular Weight: 488.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCC3)CC2)C1

Standard InChI:  InChI=1S/C27H38ClN3O3/c1-19-6-5-9-24(28)23(19)17-31-15-20(2)27(18-31,14-25(32)33)26(34)29-22-10-12-30(13-11-22)16-21-7-3-4-8-21/h5-7,9,20,22H,3-4,8,10-18H2,1-2H3,(H,29,34)(H,32,33)/t20-,27+/m0/s1

Standard InChI Key:  QQFJWVDGLRZHFD-CCLHPLFOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4447653

   2-[(3S,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclopenten-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: 488.07

Molecular Weight (Monoisotopic): 487.2602

AlogP: 4.25

#Rotatable Bonds: 8

Polar Surface Area: 72.88

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: 9.42

CX LogP: 0.68

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.50

References

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

Source

Source(1):

• Patent Bioactivity Data