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

ID: ALA4538819

PubChem CID: 145999504

Max Phase: Preclinical

Molecular Formula: C29H37N7O6S

Molecular Weight: 611.73

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)Cn2cnc3c(OC)nc(N)nc32)cc1

Standard InChI:  InChI=1S/C29H37N7O6S/c1-19(2)15-36(43(39,40)22-12-10-21(41-3)11-13-22)16-24(37)23(14-20-8-6-5-7-9-20)32-25(38)17-35-18-31-26-27(35)33-29(30)34-28(26)42-4/h5-13,18-19,23-24,37H,14-17H2,1-4H3,(H,32,38)(H2,30,33,34)/t23-,24+/m0/s1

Standard InChI Key:  GIJQVTMVXWYWQN-BJKOFHAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538819

   ---

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: 611.73

Molecular Weight (Monoisotopic): 611.2526

AlogP: 1.86

#Rotatable Bonds: 14

Polar Surface Area: 174.79

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 4.63

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.82

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