US8759537, 81

ID: ALA3694570

PubChem CID: 56839754

Max Phase: Preclinical

Molecular Formula: C30H31Cl2F7N6O3

Molecular Weight: 727.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Nc2c(Cl)ccc(CNC(=O)N3CCC(F)(F)C3)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c(OCC(F)F)cc21

Standard InChI:  InChI=1S/C30H31Cl2F7N6O3/c1-44-21-11-22(48-13-23(33)34)18(26(46)41-17-5-3-16(4-6-17)30(37,38)39)10-20(21)42-27(44)43-25-19(31)7-2-15(24(25)32)12-40-28(47)45-9-8-29(35,36)14-45/h2,7,10-11,16-17,23H,3-6,8-9,12-14H2,1H3,(H,40,47)(H,41,46)(H,42,43)/t16-,17-

Standard InChI Key:  YISIUNGJJIUFPN-QAQDUYKDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3694570

   2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]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: 727.51

Molecular Weight (Monoisotopic): 726.1723

AlogP: 7.67

#Rotatable Bonds: 9

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 5.54

CX LogP: 6.42

CX LogD: 6.41

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.20

Np Likeness Score: -1.33

References

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

Source

Source(1):

• BindingDB Database