US8759537, 177

ID: ALA3694573

PubChem CID: 86669641

Max Phase: Preclinical

Molecular Formula: C29H28Cl3F2N5O3

Molecular Weight: 638.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCCF)cc21

Standard InChI:  InChI=1S/C29H28Cl3F2N5O3/c1-29(2,3)27(41)35-14-15-5-7-18(30)25(24(15)32)38-28-37-21-12-17(23(42-10-9-33)13-22(21)39(28)4)26(40)36-16-6-8-20(34)19(31)11-16/h5-8,11-13H,9-10,14H2,1-4H3,(H,35,41)(H,36,40)(H,37,38)

Standard InChI Key:  MJNRUPMNPGZLRT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3694573

   N-(3-Chloro-4-fluoro-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2-fluoroethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide

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: 638.93

Molecular Weight (Monoisotopic): 637.1226

AlogP: 7.68

#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: 13.54

CX Basic pKa: 5.31

CX LogP: 7.44

CX LogD: 7.44

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -1.59

References

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

Source

Source(1):

• BindingDB Database