2-methoxyethyl 2-{4-[(1R)-1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]ethyl]benzenesulfonyl}acetate

ID: ALA4548024

PubChem CID: 142427742

Max Phase: Preclinical

Molecular Formula: C24H27N3O6S

Molecular Weight: 485.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1

Standard InChI:  InChI=1S/C24H27N3O6S/c1-17(25-24(29)22-15-21(26-27(22)2)19-7-5-4-6-8-19)18-9-11-20(12-10-18)34(30,31)16-23(28)33-14-13-32-3/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,29)/t17-/m1/s1

Standard InChI Key:  BFGHKEDRUIISSM-QGZVFWFLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548024

   ---

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: 485.56

Molecular Weight (Monoisotopic): 485.1621

AlogP: 2.54

#Rotatable Bonds: 10

Polar Surface Area: 116.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: 1.21

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.64

References

1.  (2018)  Tosylacetate based compounds and derivatives thereof as phgdh inhibitors, 

Source

Source(1):

• Patent Bioactivity Data