N-((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)-2-(6-methoxy-9H-purin-9-yl)acetamide

ID: ALA4536902

PubChem CID: 145999457

Max Phase: Preclinical

Molecular Formula: C28H35N7O5S

Molecular Weight: 581.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncnc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C28H35N7O5S/c1-19(2)14-35(41(38,39)22-11-9-21(29)10-12-22)15-24(36)23(13-20-7-5-4-6-8-20)33-25(37)16-34-18-32-26-27(34)30-17-31-28(26)40-3/h4-12,17-19,23-24,36H,13-16,29H2,1-3H3,(H,33,37)/t23-,24+/m0/s1

Standard InChI Key:  VBTRSRHMBAWLHP-BJKOFHAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536902

   ---

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: 581.70

Molecular Weight (Monoisotopic): 581.2420

AlogP: 1.85

#Rotatable Bonds: 13

Polar Surface Area: 165.56

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.17

CX Basic pKa: 2.89

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.85

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