2-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-(3-hydroxyphenyl)acetamide

ID: ALA5269927

Max Phase: Preclinical

Molecular Formula: C22H21N5O4S

Molecular Weight: 451.51

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(O)c3)n2Cc2ccccc2)n(C)c1=O

Standard InChI:  InChI=1S/C22H21N5O4S/c1-25-19-18(20(30)26(2)22(25)31)27(12-14-7-4-3-5-8-14)21(24-19)32-13-17(29)23-15-9-6-10-16(28)11-15/h3-11,28H,12-13H2,1-2H3,(H,23,29)

Standard InChI Key:  SUZOIYZBCDGSHZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.7550    1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 31  1  0
 25 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5269927

   ---

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: 451.51

Molecular Weight (Monoisotopic): 451.1314

AlogP: 1.92

#Rotatable Bonds: 6

Polar Surface Area: 111.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.24

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.81

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature