(R)-1-[[4-[2-[(R)-2-Carboxy-pyrrolidin-1-yl]-2-oxo-ethyl]-naphthalen-1-yl]-acetyl]-pyrrolidine-2-carboxylic acid

ID: ALA3965464

Chembl Id: CHEMBL3965464

PubChem CID: 53888866

Max Phase: Preclinical

Molecular Formula: C24H26N2O6

Molecular Weight: 438.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1CCCN1C(=O)Cc1ccc(CC(=O)N2CCC[C@@H]2C(=O)O)c2ccccc12

Standard InChI:  InChI=1S/C24H26N2O6/c27-21(25-11-3-7-19(25)23(29)30)13-15-9-10-16(18-6-2-1-5-17(15)18)14-22(28)26-12-4-8-20(26)24(31)32/h1-2,5-6,9-10,19-20H,3-4,7-8,11-14H2,(H,29,30)(H,31,32)/t19-,20-/m1/s1

Standard InChI Key:  HPBMSFHSKAZEQO-WOJBJXKFSA-N

Alternative Forms

1. Parent:

   

   ALA3965464

   (2R)-1-[2-[4-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]naphthalen-1-yl]acetyl]pyrrolidine-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.48

Molecular Weight (Monoisotopic): 438.1791

AlogP: 2.08

#Rotatable Bonds: 6

Polar Surface Area: 115.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.66

CX Basic pKa: ┄

CX LogP: 1.71

CX LogD: -4.65

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: -0.34

References

1.  (2006)  Compounds inhibiting the binding of sap for treating osteoarthritis, 

Source

Source(1):

• Patent Bioactivity Data