2-[(acetyloxy)methyl]-3-hydroxypropyl 2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl)formamido]ethyl]benzenesulfonyl}acetate

ID: ALA4547319

PubChem CID: 142427898

Max Phase: Preclinical

Molecular Formula: C27H31ClN2O8S

Molecular Weight: 579.07

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H31ClN2O8S/c1-16-9-23(28)22-11-25(30(4)24(22)10-16)27(34)29-17(2)20-5-7-21(8-6-20)39(35,36)15-26(33)38-14-19(12-31)13-37-18(3)32/h5-11,17,19,31H,12-15H2,1-4H3,(H,29,34)/t17-,19?/m1/s1

Standard InChI Key:  VWLNFKJCAYYRJK-DUSLRRAJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4547319

   ---

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: 579.07

Molecular Weight (Monoisotopic): 578.1490

AlogP: 3.12

#Rotatable Bonds: 11

Polar Surface Area: 141.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.44

CX Basic pKa: ┄

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.82

References

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

Source

Source(1):

• Patent Bioactivity Data