(2S,5S)-N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-5-tert-butyl-2-(4-chlorophenyl)-1-(o-tolylsulfonyl)-2,5-dihydro-1H-pyrrole-3-carboxamide

ID: ALA4568073

PubChem CID: 155560439

Max Phase: Preclinical

Molecular Formula: C28H36ClN3O4S

Molecular Weight: 546.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)N[C@@H](CC(C)C)C(N)=O)=C[C@H]1C(C)(C)C

Standard InChI:  InChI=1S/C28H36ClN3O4S/c1-17(2)15-22(26(30)33)31-27(34)21-16-24(28(4,5)6)32(25(21)19-11-13-20(29)14-12-19)37(35,36)23-10-8-7-9-18(23)3/h7-14,16-17,22,24-25H,15H2,1-6H3,(H2,30,33)(H,31,34)/t22-,24-,25-/m0/s1

Standard InChI Key:  MFIOFMJPLVDERP-HVCNVCAESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4568073

   ---

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: 546.13

Molecular Weight (Monoisotopic): 545.2115

AlogP: 4.75

#Rotatable Bonds: 8

Polar Surface Area: 109.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.70

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -0.69

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data