US8759537, 85

ID: ALA3694572

PubChem CID: 86766331

Max Phase: Preclinical

Molecular Formula: C29H26Cl2F5N5O3

Molecular Weight: 658.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3c(F)ccc(F)c3F)c(OCC(F)F)cc21

Standard InChI:  InChI=1S/C29H26Cl2F5N5O3/c1-29(2,3)27(43)37-11-13-5-6-15(30)24(22(13)31)40-28-38-18-9-14(20(44-12-21(34)35)10-19(18)41(28)4)26(42)39-25-17(33)8-7-16(32)23(25)36/h5-10,21H,11-12H2,1-4H3,(H,37,43)(H,38,40)(H,39,42)

Standard InChI Key:  WDQZPBZSLKYYTA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3694572

   2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-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: 658.46

Molecular Weight (Monoisotopic): 657.1333

AlogP: 7.60

#Rotatable Bonds: 9

Polar Surface Area: 97.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.41

CX Basic pKa: 5.30

CX LogP: 7.39

CX LogD: 7.38

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -1.47

References

1.  (2014)  3H-imidazo [4, 5-C] pyridine-6-carboxamides as anti-inflammatory agents, 

Source

Source(1):

• BindingDB Database