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

ID: ALA4557474

Chembl Id: CHEMBL4557474

PubChem CID: 89518525

Max Phase: Preclinical

Molecular Formula: C34H40ClN3O4S

Molecular Weight: 622.23

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)CC(C)(C)C

Standard InChI:  InChI=1S/C34H40ClN3O4S/c1-22-11-9-10-14-30(22)43(41,42)38-29(23(2)21-34(3,4)5)20-27(31(38)25-15-17-26(35)18-16-25)33(40)37-28(32(36)39)19-24-12-7-6-8-13-24/h6-18,20,23,28-29,31H,19,21H2,1-5H3,(H2,36,39)(H,37,40)/t23?,28-,29-,31-/m0/s1

Standard InChI Key:  WMJZBYZCRLDFLL-CBZZBUNESA-N

Alternative Forms

1. Parent:

   

   ALA4557474

   (2S,5R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-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: 622.23

Molecular Weight (Monoisotopic): 621.2428

AlogP: 5.97

#Rotatable Bonds: 10

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: 12.69

CX Basic pKa:

CX LogP: 6.81

CX LogD: 6.81

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -0.59

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data