US8912221, 29

ID: ALA3657636

PubChem CID: 57382966

Max Phase: Preclinical

Molecular Formula: C25H20ClF2N7O4

Molecular Weight: 555.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cccnn4)COC3)c(F)c2)no1

Standard InChI:  InChI=1S/C25H20ClF2N7O4/c1-12(31-24(37)25(10-38-11-25)33-23(36)19-4-3-5-30-34-19)21-18(28)6-14(9-29-21)16-7-15(26)8-17(27)20(16)22-32-13(2)39-35-22/h3-9,12H,10-11H2,1-2H3,(H,31,37)(H,33,36)/t12-/m1/s1

Standard InChI Key:  LSWDLQVHQFWVKW-GFCCVEGCSA-N

Molfile:  

     RDKit          2D

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   14.2830   -9.4725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3657636

   N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoropyridin-2-yl]ethyl]carbamoyl]oxetan-3-yl]pyridazine-3-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: 555.93

Molecular Weight (Monoisotopic): 555.1233

AlogP: 3.20

#Rotatable Bonds: 7

Polar Surface Area: 145.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: 1.41

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.48

References

1.  (2014)  Biaryl amide derivatives, 

Source

Source(1):

• BindingDB Database