US8912221, 41

ID: ALA3657648

PubChem CID: 57383096

Max Phase: Preclinical

Molecular Formula: C23H20Cl2F3N5O4S

Molecular Weight: 590.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnsc1C(=O)NC1(C(=O)N[C@H](C)c2ncc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)COC1

Standard InChI:  InChI=1S/C23H20Cl2F3N5O4S/c1-10(30-22(35)23(8-36-9-23)31-21(34)20-11(2)32-33-38-20)18-16(26)3-12(6-29-18)14-4-13(24)5-15(25)19(14)37-7-17(27)28/h3-6,10,17H,7-9H2,1-2H3,(H,30,35)(H,31,34)/t10-/m1/s1

Standard InChI Key:  WAQBIWWIJCHZQZ-SNVBAGLBSA-N

Molfile:  

     RDKit          2D

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    0.0000   -2.7000    0.0000 F   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  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  2 19  1  0
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 24 19  1  0
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 27 28  1  0
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 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
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 36 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3657648

   N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoropyridin-2-yl]ethyl]carbamoyl]oxetan-3-yl]-4-methylthiadiazole-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: 590.41

Molecular Weight (Monoisotopic): 589.0565

AlogP: 4.37

#Rotatable Bonds: 9

Polar Surface Area: 115.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.59

CX Basic pKa: 1.10

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.44

References

1.  (2014)  Biaryl amide derivatives, 

Source

Source(1):

• BindingDB Database