(E)-methyl 2-(butoxycarbonylamino)-3-(3-(4-(N'-(2,2,2-trifluoroacetoxy)carbamimidoyl)benzyloxy)isoxazole-5-carboxamido)propanoate

ID: ALA5280420

Max Phase: Preclinical

Molecular Formula: C23H26F3N5O9

Molecular Weight: 573.48

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NC(CNC(=O)c1cc(OCc2ccc(/C(N)=N\OC(=O)C(F)(F)F)cc2)no1)C(=O)OC

Standard InChI:  InChI=1S/C23H26F3N5O9/c1-3-4-9-37-22(35)29-15(20(33)36-2)11-28-19(32)16-10-17(30-39-16)38-12-13-5-7-14(8-6-13)18(27)31-40-21(34)23(24,25)26/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H2,27,31)(H,28,32)(H,29,35)

Standard InChI Key:  AVRDMPDYEYGBPY-UHFFFAOYSA-N

Molfile:  

 
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 35 37  2  0
 36 38  1  0
 36 39  1  0
 36 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280420

   ---

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: 573.48

Molecular Weight (Monoisotopic): 573.1683

AlogP: 1.78

#Rotatable Bonds: 13

Polar Surface Area: 193.67

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.02

CX Basic pKa: 4.61

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.08

Np Likeness Score: -0.98

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