(S)-3-(2',6'-dimethoxybiphenyl-4-yl)-2-((S)-2-ethyl-1-(phenylsulfonyl)azetidine-2-carboxamido)propanoic acid

ID: ALA4798264

PubChem CID: 162675298

Max Phase: Preclinical

Molecular Formula: C29H32N2O7S

Molecular Weight: 552.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)CCN1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C29H32N2O7S/c1-4-29(17-18-31(29)39(35,36)22-9-6-5-7-10-22)28(34)30-23(27(32)33)19-20-13-15-21(16-14-20)26-24(37-2)11-8-12-25(26)38-3/h5-16,23H,4,17-19H2,1-3H3,(H,30,34)(H,32,33)/t23-,29-/m0/s1

Standard InChI Key:  PRQQKDSSBGZCOL-IADCTJSHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4798264

   ---

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: 552.65

Molecular Weight (Monoisotopic): 552.1930

AlogP: 3.73

#Rotatable Bonds: 11

Polar Surface Area: 122.24

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.23

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 0.57

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.38

References

1. Kumari S,Carmona AV,Tiwari AK,Trippier PC.  (2020)  Amide Bond Bioisosteres: Strategies, Synthesis, and Successes.,  63  (21.0): [PMID:32686940] [10.1021/acs.jmedchem.0c00530]

Source

Source(1):

• Scientific Literature