(2S,6S)-N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(o-tolylsulfonyl)-1,2,5,6-tetrahydropyridine-3-carboxamide

ID: ALA4472971

Chembl Id: CHEMBL4472971

PubChem CID: 89518484

Max Phase: Preclinical

Molecular Formula: C31H33Cl2N3O4S

Molecular Weight: 614.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)N[C@@H](CC(C)C)C(N)=O)=CC[C@H]1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C31H33Cl2N3O4S/c1-19(2)17-26(30(34)37)35-31(38)25-15-16-27(21-11-13-23(32)14-12-21)36(29(25)22-8-6-9-24(33)18-22)41(39,40)28-10-5-4-7-20(28)3/h4-15,18-19,26-27,29H,16-17H2,1-3H3,(H2,34,37)(H,35,38)/t26-,27-,29-/m0/s1

Standard InChI Key:  RBNMQYFFGGTPFD-YCVJPRETSA-N

Alternative Forms

1. Parent:

   

   ALA4472971

   (2S,6S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxamide

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: 614.59

Molecular Weight (Monoisotopic): 613.1569

AlogP: 6.12

#Rotatable Bonds: 9

Polar Surface Area: 109.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.49

CX Basic pKa:

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -0.65

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data