US8759537, 178

ID: ALA3694574

PubChem CID: 68052093

Max Phase: Preclinical

Molecular Formula: C30H31Cl3FN5O4

Molecular Weight: 650.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1cc2c(cc1C(=O)Nc1ccc(F)c(Cl)c1)nc(Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2C

Standard InChI:  InChI=1S/C30H31Cl3FN5O4/c1-30(2,3)28(41)35-15-16-6-8-19(31)26(25(16)33)38-29-37-22-13-18(24(43-11-10-42-5)14-23(22)39(29)4)27(40)36-17-7-9-21(34)20(32)12-17/h6-9,12-14H,10-11,15H2,1-5H3,(H,35,41)(H,36,40)(H,37,38)

Standard InChI Key:  BSWQRYVQBJBXAG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3694574

   N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-methoxyethoxy)-1-methylbenzimidazole-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: 650.97

Molecular Weight (Monoisotopic): 649.1426

AlogP: 7.36

#Rotatable Bonds: 10

Polar Surface Area: 106.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.54

CX Basic pKa: 5.31

CX LogP: 7.19

CX LogD: 7.19

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -1.64

References

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

Source

Source(1):

• BindingDB Database