(R)-1-[(S)-3-[(S)-3-[(R)-2-carboxy-pyrrolidin-1-yl]-2-methyl-3-oxo-propyldisulfanyl]-2-methyl-propionyl]-pyrrolidine-2-carboxylic acid

ID: ALA3957899

Chembl Id: CHEMBL3957899

PubChem CID: 134155440

Max Phase: Preclinical

Molecular Formula: C18H28N2O6S2

Molecular Weight: 432.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CC(S)(S)[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C18H28N2O6S2/c1-10(14(21)19-7-3-5-12(19)16(23)24)9-18(27,28)11(2)15(22)20-8-4-6-13(20)17(25)26/h10-13,27-28H,3-9H2,1-2H3,(H,23,24)(H,25,26)/t10-,11-,12+,13+/m0/s1

Standard InChI Key:  VFYCITWYAPJMAM-WUHRBBMRSA-N

Alternative Forms

1. Parent:

   

   ALA3957899

   ---

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: 432.56

Molecular Weight (Monoisotopic): 432.1389

AlogP: 1.36

#Rotatable Bonds: 7

Polar Surface Area: 115.22

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: -5.00

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -0.01

References

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

Source

Source(1):

• Patent Bioactivity Data