(R)-tert-butyl 1-(5-((3-benzoyl-5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)isoxazol-3-yl)-2-phenylethylcarbamate

ID: ALA5286865

Max Phase: Preclinical

Molecular Formula: C29H30N4O6

Molecular Weight: 530.58

Names and Identifiers

Canonical SMILES:  Cc1cn(Cc2cc([C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)no2)c(=O)n(C(=O)c2ccccc2)c1=O

Standard InChI:  InChI=1S/C29H30N4O6/c1-19-17-32(28(37)33(25(19)34)26(35)21-13-9-6-10-14-21)18-22-16-24(31-39-22)23(15-20-11-7-5-8-12-20)30-27(36)38-29(2,3)4/h5-14,16-17,23H,15,18H2,1-4H3,(H,30,36)/t23-/m1/s1

Standard InChI Key:  YFYSSQKUJYDXQQ-HSZRJFAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286865

   ---

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: 530.58

Molecular Weight (Monoisotopic): 530.2165

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 125.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -0.93

References

1. Sysak A, Obmińska-Mrukowicz B..  (2017)  Isoxazole ring as a useful scaffold in a search for new therapeutic agents.,  137  [PMID:28605676] [10.1016/j.ejmech.2017.06.002]

Source

Source(1):

• Scientific Literature