N-((2S,3R)-3-hydroxy-4-(N-isobutyl-4-methoxyphenylsulfonamido)-1-phenylbutan-2-yl)-2-(8-methyl-9H-purin-9-yl)acetamide

ID: ALA4522803

PubChem CID: 145999432

Max Phase: Preclinical

Molecular Formula: C29H36N6O5S

Molecular Weight: 580.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2c(C)nc3cncnc32)cc1

Standard InChI:  InChI=1S/C29H36N6O5S/c1-20(2)16-34(41(38,39)24-12-10-23(40-4)11-13-24)17-27(36)25(14-22-8-6-5-7-9-22)33-28(37)18-35-21(3)32-26-15-30-19-31-29(26)35/h5-13,15,19-20,25,27,36H,14,16-18H2,1-4H3,(H,33,37)/t25-,27+/m0/s1

Standard InChI Key:  HTVNMDPBZHGDLA-AHKZPQOWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522803

   ---

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: 580.71

Molecular Weight (Monoisotopic): 580.2468

AlogP: 2.58

#Rotatable Bonds: 13

Polar Surface Area: 139.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 2.11

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.08

References

1. Zhu M, Dong B, Zhang GN, Wang JX, Cen S, Wang YC..  (2019)  Synthesis and biological evaluation of new HIV-1 protease inhibitors with purine bases as P2-ligands.,  29  (12): [PMID:31014912] [10.1016/j.bmcl.2019.03.049]

Source

Source(1):

• Scientific Literature