US8912221, 38

ID: ALA3657645

PubChem CID: 57383055

Max Phase: Preclinical

Molecular Formula: C24H21Cl2F3N4O5

Molecular Weight: 573.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)COC2)o1

Standard InChI:  InChI=1S/C24H21Cl2F3N4O5/c1-11(30-23(35)24(9-36-10-24)31-21(34)22-33-32-12(2)38-22)15-4-3-13(5-18(15)27)16-6-14(25)7-17(26)20(16)37-8-19(28)29/h3-7,11,19H,8-10H2,1-2H3,(H,30,35)(H,31,34)/t11-/m1/s1

Standard InChI Key:  QUODQZASWJEYAM-LLVKDONJSA-N

Molfile:  

     RDKit          2D

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    3.9036   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -3.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1522   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1628   -6.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9034    4.9484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0012    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3382    3.1502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 13  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3657645

   N-[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-5-methyl-1,3,4-oxadiazole-2-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: 573.36

Molecular Weight (Monoisotopic): 572.0841

AlogP: 4.51

#Rotatable Bonds: 9

Polar Surface Area: 115.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.89

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.30

References

1.  (2014)  Biaryl amide derivatives, 

Source

Source(1):

• BindingDB Database