(S)-methyl 2-((2S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(o-tolylsulfonyl)-1,2,5,6-tetrahydropyridine-3-carboxamido)-4-methylpentanoate

ID: ALA4537985

PubChem CID: 58360977

Max Phase: Preclinical

Molecular Formula: C32H34Cl2N2O5S

Molecular Weight: 629.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)[C@H]1c1cccc(Cl)c1

Standard InChI:  InChI=1S/C32H34Cl2N2O5S/c1-20(2)18-27(32(38)41-4)35-31(37)26-16-17-28(22-12-14-24(33)15-13-22)36(30(26)23-9-7-10-25(34)19-23)42(39,40)29-11-6-5-8-21(29)3/h5-16,19-20,27-28,30H,17-18H2,1-4H3,(H,35,37)/t27-,28-,30-/m0/s1

Standard InChI Key:  GKUVJBCNVVJNBC-XEVVZDEMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537985

   methyl (2S)-2-[[(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbonyl]amino]-4-methylpentanoate

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: 629.61

Molecular Weight (Monoisotopic): 628.1565

AlogP: 6.81

#Rotatable Bonds: 9

Polar Surface Area: 92.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.17

CX Basic pKa: ┄

CX LogP: 7.26

CX LogD: 7.26

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -0.59

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data