US8912221, 32

ID: ALA3657639

PubChem CID: 57383008

Max Phase: Preclinical

Molecular Formula: C24H20Cl2F3N3O5

Molecular Weight: 558.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)C1(NC(=O)c2ccno2)COC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F

Standard InChI:  InChI=1S/C24H20Cl2F3N3O5/c1-12(31-23(34)24(10-35-11-24)32-22(33)19-4-5-30-37-19)15-3-2-13(6-18(15)27)16-7-14(25)8-17(26)21(16)36-9-20(28)29/h2-8,12,20H,9-11H2,1H3,(H,31,34)(H,32,33)/t12-/m1/s1

Standard InChI Key:  TVIHSGNVGMFCOO-GFCCVEGCSA-N

Molfile:  

     RDKit          2D

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   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.8946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0
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 21 25  1  0
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 27 29  2  0
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 30 32  2  0
 32 25  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3657639

   N-[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-1,2-oxazole-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.34

Molecular Weight (Monoisotopic): 557.0732

AlogP: 4.81

#Rotatable Bonds: 9

Polar Surface Area: 102.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.51

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.40

References

1.  (2014)  Biaryl amide derivatives, 

Source

Source(1):

• BindingDB Database