(2S)-2-methoxypropyl 2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl)formamido]ethyl]benzenesulfonyl}acetate

ID: ALA4548661

PubChem CID: 142427758

Max Phase: Preclinical

Molecular Formula: C25H29ClN2O6S

Molecular Weight: 521.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H](C)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1

Standard InChI:  InChI=1S/C25H29ClN2O6S/c1-15-10-21(26)20-12-23(28(4)22(20)11-15)25(30)27-17(3)18-6-8-19(9-7-18)35(31,32)14-24(29)34-13-16(2)33-5/h6-12,16-17H,13-14H2,1-5H3,(H,27,30)/t16-,17+/m0/s1

Standard InChI Key:  BWHRFJBAGWUHEX-DLBZAZTESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548661

   ---

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: 521.04

Molecular Weight (Monoisotopic): 520.1435

AlogP: 3.98

#Rotatable Bonds: 9

Polar Surface Area: 103.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.27

References

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

Source

Source(1):

• Patent Bioactivity Data