US8759537, 179

ID: ALA3694575

PubChem CID: 68052091

Max Phase: Preclinical

Molecular Formula: C31H31Cl3FN5O4

Molecular Weight: 662.98

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(OC3CCOC3)cc21

Standard InChI:  InChI=1S/C31H31Cl3FN5O4/c1-31(2,3)29(42)36-14-16-5-7-20(32)27(26(16)34)39-30-38-23-12-19(28(41)37-17-6-8-22(35)21(33)11-17)25(13-24(23)40(30)4)44-18-9-10-43-15-18/h5-8,11-13,18H,9-10,14-15H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)

Standard InChI Key:  QZPCKHPFHIOCGX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3694575

   N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-(oxolan-3-yloxy)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: 662.98

Molecular Weight (Monoisotopic): 661.1426

AlogP: 7.50

#Rotatable Bonds: 8

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: 5.30

CX LogP: 7.14

CX LogD: 7.14

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.31

References

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

Source

Source(1):

• BindingDB Database