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

ID: ALA4567250

Chembl Id: CHEMBL4567250

PubChem CID: 44625808

Max Phase: Preclinical

Molecular Formula: C31H34ClN3O4S

Molecular Weight: 580.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)=C[C@H]1C(C)(C)C

Standard InChI:  InChI=1S/C31H34ClN3O4S/c1-20-10-8-9-13-26(20)40(38,39)35-27(31(2,3)4)19-24(28(35)22-14-16-23(32)17-15-22)30(37)34-25(29(33)36)18-21-11-6-5-7-12-21/h5-17,19,25,27-28H,18H2,1-4H3,(H2,33,36)(H,34,37)/t25-,27-,28-/m0/s1

Standard InChI Key:  CUNKAJLTIPWYJR-MYKRZTLLSA-N

Alternative Forms

1. Parent:

   

   ALA4567250

   (2S,5S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-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: 580.15

Molecular Weight (Monoisotopic): 579.1959

AlogP: 4.95

#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: 12.59

CX Basic pKa:

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: -0.69

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data