4-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl)formamido]ethyl]benzenesulfonyl}oxane-4-carboxylic acid

ID: ALA4548203

PubChem CID: 155553800

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)C4(C(=O)O)CCOCC4)cc3)n(C)c2c1

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

Standard InChI Key:  NRMVQVYPBKOMJH-MRXNPFEDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548203

   ---

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: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 114.70

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.32

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 0.09

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.14

References

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

Source

Source(1):

• Patent Bioactivity Data