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

ID: ALA4548851

PubChem CID: 142427661

Max Phase: Preclinical

Molecular Formula: C25H27ClN2O6S

Molecular Weight: 519.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4COC4)cc3)n(C)c2c1

Standard InChI:  InChI=1S/C25H27ClN2O6S/c1-15-8-21(26)20-10-23(28(3)22(20)9-15)25(30)27-16(2)18-4-6-19(7-5-18)35(31,32)14-24(29)34-13-17-11-33-12-17/h4-10,16-17H,11-14H2,1-3H3,(H,27,30)/t16-/m1/s1

Standard InChI Key:  PXBBZULQZPUARL-MRXNPFEDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548851

   ---

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: 519.02

Molecular Weight (Monoisotopic): 518.1278

AlogP: 3.59

#Rotatable Bonds: 8

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: 12.44

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.27

References

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

Source

Source(1):

• Patent Bioactivity Data