(3S,4R,6S)-6-(3,4-dimethoxyphenyl)-4-(propylthio)-1-tosylpiperidine-3-carboxylic acid

ID: ALA4514726

PubChem CID: 155539402

Max Phase: Preclinical

Molecular Formula: C24H31NO6S2

Molecular Weight: 493.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCS[C@@H]1C[C@@H](c2ccc(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O

Standard InChI:  InChI=1S/C24H31NO6S2/c1-5-12-32-23-14-20(17-8-11-21(30-3)22(13-17)31-4)25(15-19(23)24(26)27)33(28,29)18-9-6-16(2)7-10-18/h6-11,13,19-20,23H,5,12,14-15H2,1-4H3,(H,26,27)/t19-,20+,23-/m1/s1

Standard InChI Key:  GNWSNOYDXWUQJC-ZRCGQRJVSA-N

Molfile:  

 
     RDKit          2D

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   34.3082  -11.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4514726

   ---

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: 493.65

Molecular Weight (Monoisotopic): 493.1593

AlogP: 4.36

#Rotatable Bonds: 9

Polar Surface Area: 93.14

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.59

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data