(3S,4S)-3-((N-benzyl-2-(2,6-dimethylphenoxy)acetamido)methyl)-4-((N-isobutylphenylsulfonamido)methyl)pyrrolidinium

ID: ALA5287187

Max Phase: Preclinical

Molecular Formula: C33H43N3O4S

Molecular Weight: 577.79

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1OCC(=O)N(Cc1ccccc1)C[C@@H]1CNC[C@H]1CN(CC(C)C)S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/t29-,30-/m0/s1

Standard InChI Key:  MQRMHPRUUKDEKO-KYJUHHDHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287187

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 577.79

Molecular Weight (Monoisotopic): 577.2974

AlogP: 4.89

#Rotatable Bonds: 13

Polar Surface Area: 78.95

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.01

CX LogP: 5.15

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -1.15

References

1. Ghosh AK, Osswald HL, Prato G..  (2016)  Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS.,  59  (11): [PMID:26799988] [10.1021/acs.jmedchem.5b01697]

Source

Source(1):

• Scientific Literature