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

ID: ALA4475047

PubChem CID: 145999774

Max Phase: Preclinical

Molecular Formula: C28H33N7O6S

Molecular Weight: 595.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2cncnc2n1CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C28H33N7O6S/c1-19(2)15-33(42(40,41)23-11-9-22(10-12-23)35(38)39)16-26(36)24(13-21-7-5-4-6-8-21)32-27(37)17-34-20(3)31-25-14-29-18-30-28(25)34/h4-12,14,18-19,24,26,36H,13,15-17H2,1-3H3,(H,32,37)/t24-,26+/m0/s1

Standard InChI Key:  ANBJIEZZOVEPOO-AZGAKELHSA-N

Molfile:  

 
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M  CHG  2  40   1  42  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4475047

   ---

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: 595.68

Molecular Weight (Monoisotopic): 595.2213

AlogP: 2.48

#Rotatable Bonds: 13

Polar Surface Area: 173.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.98

CX Basic pKa: 3.11

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -1.29

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