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

ID: ALA4443425

PubChem CID: 71293710

Max Phase: Preclinical

Molecular Formula: C26H35Cl2N3O3

Molecular Weight: 508.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)N[C@H]1CCN(CC2=CCCCC2)C1

Standard InChI:  InChI=1S/C26H35Cl2N3O3/c1-18-13-31(16-21-22(27)8-5-9-23(21)28)17-26(18,12-24(32)33)25(34)29-20-10-11-30(15-20)14-19-6-3-2-4-7-19/h5-6,8-9,18,20H,2-4,7,10-17H2,1H3,(H,29,34)(H,32,33)/t18-,20-,26+/m0/s1

Standard InChI Key:  OYZBJRPMFFOVPU-STTRJGPESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4443425

   2-[(3S,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-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: 508.49

Molecular Weight (Monoisotopic): 507.2055

AlogP: 4.60

#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: 3.88

CX Basic pKa: 8.63

CX LogP: 1.05

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.63

References

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

Source

Source(1):

• Patent Bioactivity Data