(S)-2-(2-(((2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(o-tolylsulfonyl)-2,5-dihydro-1H-pyrrol-3-yl)methoxy)acetamido)-3-phenylpropanamide

ID: ALA4513531

Chembl Id: CHEMBL4513531

PubChem CID: 44625805

Max Phase: Preclinical

Molecular Formula: C33H38ClN3O5S

Molecular Weight: 624.20

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H38ClN3O5S/c1-22-10-8-9-13-28(22)43(40,41)37-29(33(2,3)4)19-25(31(37)24-14-16-26(34)17-15-24)20-42-21-30(38)36-27(32(35)39)18-23-11-6-5-7-12-23/h5-17,19,27,29,31H,18,20-21H2,1-4H3,(H2,35,39)(H,36,38)/t27-,29-,31-/m0/s1

Standard InChI Key:  ZAEBHYSGLLJKSC-JLHXZSQLSA-N

Alternative Forms

1. Parent:

   

   ALA4513531

   (2S)-2-[[2-[[(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methoxy]acetyl]amino]-3-phenylpropanamide

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: 624.20

Molecular Weight (Monoisotopic): 623.2221

AlogP: 4.96

#Rotatable Bonds: 11

Polar Surface Area: 118.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.09

CX Basic pKa:

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -0.81

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data